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Chemical ID: 6299406

Chemical ID:

6299406

Name [?]:

ethyl 2-(difluoromethyl)-4-phenyl-1,5,9-triazabicyclo[4.3.0]nona-6,8-diene-7-carboxylate

SMILES [?]:

CCOC(=O)c1cnn2c1NC(CC2C(F)F)c3ccccc3

InChi [?]:

InChI=1/C16H17F2N3O2/c1-2-23-16(22)11-9-19-21-13(14(17)18)8-12(20-15(11)21)10-6-4-3-5-7-10/h3-7,9,12-14,20H,2,8H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,21,20,22,19,23,13,7,18,6,12,14,15,10,4,16,17,8,11,9,5,3/E:(4,5)(6,7)(17,18)/rA:23cCCOCOCCNNCNCCCCFFCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;s12;s9s13;s14;s15;s15;s12;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₇F₂N₃O₂
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	2

ZAP Information [?]

Total:	7.13442
Area:	499.96
Solvation:	-5.36458
Coulombic:	-44.5747

Bond Count [?]

All:	25
Single:	19
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	321.322
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.92
LogP (Chemaxon):	2.43

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

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Chemical Mix	Source	External ID	Descriptor	Value