2-[(2,4-dimethylcyclohexyl)amino]-5-fluorobenzonitrile

C15H19FN2 — CID 63996705

IUPAC2-[(2,4-dimethylcyclohexyl)amino]-5-fluorobenzonitrile
SMILESCC1CCC(Nc2ccc(F)cc2C#N)C(C)C1
InChIInChI=1S/C15H19FN2/c1-10-3-5-14(11(2)7-10)18-15-6-4-13(16)8-12(15)9-17/h4,6,8,10-11,14,18H,3,5,7H2,1-2H3
InChIKeyMXQUCRYJOVPOTC-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.93
Rot. Bonds2

About 2-[(2,4-dimethylcyclohexyl)amino]-5-fluorobenzonitrile

2-[(2,4-dimethylcyclohexyl)amino]-5-fluorobenzonitrile (PubChem CID 63996705) has the molecular formula C15H19FN2 and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-[(2,4-dimethylcyclohexyl)amino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(2,4-dimethylcyclohexyl)amino]-5-fluorobenzonitrile
PubChem CID63996705
Molecular FormulaC15H19FN2
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Name2-[(2,4-dimethylcyclohexyl)amino]-5-fluorobenzonitrile
SMILESCC1CCC(Nc2ccc(F)cc2C#N)C(C)C1
InChIInChI=1S/C15H19FN2/c1-10-3-5-14(11(2)7-10)18-15-6-4-13(16)8-12(15)9-17/h4,6,8,10-11,14,18H,3,5,7H2,1-2H3
InChIKeyMXQUCRYJOVPOTC-UHFFFAOYSA-N
XLogP3.93
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-amino-2-[(2,4-dimethylcyclohexyl)amino]benzonitrile
CID 63996057
N-(2,4-dimethylcyclohexyl)-2,5-difluoroaniline
CID 64775137
N-(2,4-dimethylcyclohexyl)-4-fluoro-2-iodoaniline
CID 79768740
4-[(2,4-dimethylcyclohexyl)amino]-3-fluorobenzonitrile
CID 63996520
5-fluoro-2-[(2-methyloxolan-3-yl)amino]benzonitrile
CID 82717620
5-fluoro-2-[[(1R,2R)-2-(hydroxymethyl)cyclopropyl]amino]benzonitrile
CID 126791638
5-fluoro-2-[(2-methylsulfanylcyclohexyl)amino]benzonitrile
CID 103703350
5-fluoro-2-[[2-(trifluoromethyl)cyclohexyl]amino]benzonitrile
CID 82015367
4-amino-3-[(2,4-dimethylcyclohexyl)amino]benzonitrile
CID 113444213
2-(8-azabicyclo[3.2.1]octan-3-ylamino)-5-fluorobenzonitrile
CID 63672782
2-[(1,5-dimethylpyrrolidin-3-yl)amino]-5-fluorobenzonitrile
CID 82014852
5-fluoro-2-[(3-methoxycyclopentyl)amino]benzonitrile
CID 103082053

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylcyclohexyl)amino]-5-fluorobenzonitrile?
The IUPAC name of 2-[(2,4-dimethylcyclohexyl)amino]-5-fluorobenzonitrile (CID 63996705) is 2-[(2,4-dimethylcyclohexyl)amino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(2,4-dimethylcyclohexyl)amino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(2,4-dimethylcyclohexyl)amino]-5-fluorobenzonitrile is CC1CCC(Nc2ccc(F)cc2C#N)C(C)C1.
What is the InChIKey of 2-[(2,4-dimethylcyclohexyl)amino]-5-fluorobenzonitrile?
The InChIKey is MXQUCRYJOVPOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2/c1-10-3-5-14(11(2)7-10)18-15-6-4-13(16)8-12(15)9-17/h4,6,8,10-11,14,18H,3,5,7H2,1-2H3.
What are the key properties of 2-[(2,4-dimethylcyclohexyl)amino]-5-fluorobenzonitrile?
2-[(2,4-dimethylcyclohexyl)amino]-5-fluorobenzonitrile has a molecular weight of 246.33 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylcyclohexyl)amino]-5-fluorobenzonitrile is sourced from PubChem (CID 63996705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).