4-[[4-(trifluoromethyl)cyclohexyl]amino]benzene-1,2-dicarbonitrile

C15H14F3N3 — CID 107788404

IUPAC4-[[4-(trifluoromethyl)cyclohexyl]amino]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(NC2CCC(C(F)(F)F)CC2)cc1C#N
InChIInChI=1S/C15H14F3N3/c16-15(17,18)12-2-5-13(6-3-12)21-14-4-1-10(8-19)11(7-14)9-20/h1,4,7,12-13,21H,2-3,5-6H2
InChIKeyNBTCAFKLPPNGGA-UHFFFAOYSA-N
MW293.29 g/mol
LogP3.96
Rot. Bonds2

About 4-[[4-(trifluoromethyl)cyclohexyl]amino]benzene-1,2-dicarbonitrile

4-[[4-(trifluoromethyl)cyclohexyl]amino]benzene-1,2-dicarbonitrile (PubChem CID 107788404) has the molecular formula C15H14F3N3 and a molecular weight of 293.29 g/mol. Its IUPAC name is 4-[[4-(trifluoromethyl)cyclohexyl]amino]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[[4-(trifluoromethyl)cyclohexyl]amino]benzene-1,2-dicarbonitrile
PubChem CID107788404
Molecular FormulaC15H14F3N3
Molecular Weight293.29 g/mol
Exact Mass293.11
IUPAC Name4-[[4-(trifluoromethyl)cyclohexyl]amino]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(NC2CCC(C(F)(F)F)CC2)cc1C#N
InChIInChI=1S/C15H14F3N3/c16-15(17,18)12-2-5-13(6-3-12)21-14-4-1-10(8-19)11(7-14)9-20/h1,4,7,12-13,21H,2-3,5-6H2
InChIKeyNBTCAFKLPPNGGA-UHFFFAOYSA-N
XLogP3.96
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(trifluoromethyl)cyclohexyl]amino]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[[4-(trifluoromethyl)cyclohexyl]amino]benzene-1,2-dicarbonitrile (CID 107788404) is 4-[[4-(trifluoromethyl)cyclohexyl]amino]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[[4-(trifluoromethyl)cyclohexyl]amino]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[[4-(trifluoromethyl)cyclohexyl]amino]benzene-1,2-dicarbonitrile is N#Cc1ccc(NC2CCC(C(F)(F)F)CC2)cc1C#N.
What is the InChIKey of 4-[[4-(trifluoromethyl)cyclohexyl]amino]benzene-1,2-dicarbonitrile?
The InChIKey is NBTCAFKLPPNGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3/c16-15(17,18)12-2-5-13(6-3-12)21-14-4-1-10(8-19)11(7-14)9-20/h1,4,7,12-13,21H,2-3,5-6H2.
What are the key properties of 4-[[4-(trifluoromethyl)cyclohexyl]amino]benzene-1,2-dicarbonitrile?
4-[[4-(trifluoromethyl)cyclohexyl]amino]benzene-1,2-dicarbonitrile has a molecular weight of 293.29 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethyl)cyclohexyl]amino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107788404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).