4-[(2,4-dimethylcyclohexyl)amino]-3-fluorobenzonitrile

C15H19FN2 — CID 63996520

IUPAC4-[(2,4-dimethylcyclohexyl)amino]-3-fluorobenzonitrile
SMILESCC1CCC(Nc2ccc(C#N)cc2F)C(C)C1
InChIInChI=1S/C15H19FN2/c1-10-3-5-14(11(2)7-10)18-15-6-4-12(9-17)8-13(15)16/h4,6,8,10-11,14,18H,3,5,7H2,1-2H3
InChIKeyLAMULDKJYJCAIT-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.93
Rot. Bonds2

About 4-[(2,4-dimethylcyclohexyl)amino]-3-fluorobenzonitrile

4-[(2,4-dimethylcyclohexyl)amino]-3-fluorobenzonitrile (PubChem CID 63996520) has the molecular formula C15H19FN2 and a molecular weight of 246.33 g/mol. Its IUPAC name is 4-[(2,4-dimethylcyclohexyl)amino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(2,4-dimethylcyclohexyl)amino]-3-fluorobenzonitrile
PubChem CID63996520
Molecular FormulaC15H19FN2
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Name4-[(2,4-dimethylcyclohexyl)amino]-3-fluorobenzonitrile
SMILESCC1CCC(Nc2ccc(C#N)cc2F)C(C)C1
InChIInChI=1S/C15H19FN2/c1-10-3-5-14(11(2)7-10)18-15-6-4-12(9-17)8-13(15)16/h4,6,8,10-11,14,18H,3,5,7H2,1-2H3
InChIKeyLAMULDKJYJCAIT-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

4-amino-3-[(2,4-dimethylcyclohexyl)amino]benzonitrile
CID 113444213
2-[(2,4-dimethylcyclohexyl)amino]-5-fluorobenzonitrile
CID 63996705
3-[(2,4-dimethylcyclohexyl)amino]benzonitrile
CID 64776776
N-(2,4-dimethylcyclohexyl)-2,5-difluoroaniline
CID 64775137
5-amino-2-[(2,4-dimethylcyclohexyl)amino]benzonitrile
CID 63996057
4-[(3-cyclopropylcyclohexyl)amino]-3-fluorobenzonitrile
CID 79033558
3-fluoro-4-(methylamino)benzonitrile
CID 21029569
4-[1-[(2,4-dimethylcyclohexyl)amino]ethyl]benzonitrile
CID 63994071
3-fluoro-4-[(2-methylcyclopentyl)methylamino]benzonitrile
CID 107418639
3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile
CID 65118368
N-(2,5-dimethylcyclohexyl)-2-fluoro-4-nitroaniline
CID 64762309
2-amino-5-[(2,4-dimethylcyclohexyl)amino]-4-fluorobenzamide
CID 63998408

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethylcyclohexyl)amino]-3-fluorobenzonitrile?
The IUPAC name of 4-[(2,4-dimethylcyclohexyl)amino]-3-fluorobenzonitrile (CID 63996520) is 4-[(2,4-dimethylcyclohexyl)amino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(2,4-dimethylcyclohexyl)amino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(2,4-dimethylcyclohexyl)amino]-3-fluorobenzonitrile is CC1CCC(Nc2ccc(C#N)cc2F)C(C)C1.
What is the InChIKey of 4-[(2,4-dimethylcyclohexyl)amino]-3-fluorobenzonitrile?
The InChIKey is LAMULDKJYJCAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2/c1-10-3-5-14(11(2)7-10)18-15-6-4-12(9-17)8-13(15)16/h4,6,8,10-11,14,18H,3,5,7H2,1-2H3.
What are the key properties of 4-[(2,4-dimethylcyclohexyl)amino]-3-fluorobenzonitrile?
4-[(2,4-dimethylcyclohexyl)amino]-3-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 4-[(2,4-dimethylcyclohexyl)amino]-3-fluorobenzonitrile is sourced from PubChem (CID 63996520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).