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Chemical ID: 7287546

CNc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)Nc2ccc(cc2)C(F)(F)F

Chemical ID:

7287546

Name [?]:

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

SMILES [?]:

CNc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)Nc2ccc(cc2)C(F)(F)F

InChi [?]:

InChI=1/C17H14F3N3O5/c1-21-13-7-2-10(8-14(13)23(26)27)16(25)28-9-15(24)22-12-5-3-11(4-6-12)17(18,19)20/h2-8,21H,9H2,1H3,(H,22,24)

InChi Info:

AuxInfo=1/1/N:1,5,21,23,20,24,4,7,15,6,22,19,3,8,16,12,25,26,27,28,2,18,9,17,13,10,11,14/E:(3,4)(5,6)(18,19,20)(26,27)/CRV:23.5/rA:28nCNCCCCCCN+OO-COOCCONCCCCCCCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s6;d12;s12;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s22;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₄F₃N₃O₅
All Atoms:	42
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	5.35465
Area:	593.705
Solvation:	-9.48797
Coulombic:	-82.4994

Bond Count [?]

All:	29
Single:	20
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	397.305
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.68
LogP (Chemaxon):	3.74

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