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Chemical ID: 6561274

CCNc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)Nc2cccc(c2)C(F)(F)F

Chemical ID:

6561274

Name [?]:

[3-(trifluoromethyl)phenyl]carbamoylmethyl 4-ethylamino-3-nitro-benzoate

SMILES [?]:

CCNc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)Nc2cccc(c2)C(F)(F)F

InChi [?]:

InChI=1/C18H16F3N3O5/c1-2-22-14-7-6-11(8-15(14)24(27)28)17(26)29-10-16(25)23-13-5-3-4-12(9-13)18(19,20)21/h3-9,22H,2,10H2,1H3,(H,23,25)

InChi Info:

AuxInfo=1/1/N:1,2,22,23,21,6,5,8,25,16,7,24,20,4,9,17,13,26,27,28,29,3,19,10,18,14,11,12,15/E:(19,20,21)(27,28)/CRV:24.5/rA:29nCCNCCCCCCN+OO-COOCCONCCCCCCCFFF/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s10;s7;d13;s13;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆F₃N₃O₅
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	6.08767
Area:	618.112
Solvation:	-9.36513
Coulombic:	-82.6976

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	411.332
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.1
LogP (Chemaxon):	4.08

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value