4-[[(4,4-dimethylcyclohexyl)amino]methyl]-3,5-difluorobenzonitrile

C16H20F2N2 — CID 107038446

IUPAC4-[[(4,4-dimethylcyclohexyl)amino]methyl]-3,5-difluorobenzonitrile
SMILESCC1(C)CCC(NCc2c(F)cc(C#N)cc2F)CC1
InChIInChI=1S/C16H20F2N2/c1-16(2)5-3-12(4-6-16)20-10-13-14(17)7-11(9-19)8-15(13)18/h7-8,12,20H,3-6,10H2,1-2H3
InChIKeyVJQKCTJSHTXQFQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.89
Rot. Bonds3

About 4-[[(4,4-dimethylcyclohexyl)amino]methyl]-3,5-difluorobenzonitrile

4-[[(4,4-dimethylcyclohexyl)amino]methyl]-3,5-difluorobenzonitrile (PubChem CID 107038446) has the molecular formula C16H20F2N2 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[[(4,4-dimethylcyclohexyl)amino]methyl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[[(4,4-dimethylcyclohexyl)amino]methyl]-3,5-difluorobenzonitrile
PubChem CID107038446
Molecular FormulaC16H20F2N2
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-[[(4,4-dimethylcyclohexyl)amino]methyl]-3,5-difluorobenzonitrile
SMILESCC1(C)CCC(NCc2c(F)cc(C#N)cc2F)CC1
InChIInChI=1S/C16H20F2N2/c1-16(2)5-3-12(4-6-16)20-10-13-14(17)7-11(9-19)8-15(13)18/h7-8,12,20H,3-6,10H2,1-2H3
InChIKeyVJQKCTJSHTXQFQ-UHFFFAOYSA-N
XLogP3.89
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4,4-dimethylcyclohexyl)amino]methyl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[[(4,4-dimethylcyclohexyl)amino]methyl]-3,5-difluorobenzonitrile (CID 107038446) is 4-[[(4,4-dimethylcyclohexyl)amino]methyl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[[(4,4-dimethylcyclohexyl)amino]methyl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[[(4,4-dimethylcyclohexyl)amino]methyl]-3,5-difluorobenzonitrile is CC1(C)CCC(NCc2c(F)cc(C#N)cc2F)CC1.
What is the InChIKey of 4-[[(4,4-dimethylcyclohexyl)amino]methyl]-3,5-difluorobenzonitrile?
The InChIKey is VJQKCTJSHTXQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2/c1-16(2)5-3-12(4-6-16)20-10-13-14(17)7-11(9-19)8-15(13)18/h7-8,12,20H,3-6,10H2,1-2H3.
What are the key properties of 4-[[(4,4-dimethylcyclohexyl)amino]methyl]-3,5-difluorobenzonitrile?
4-[[(4,4-dimethylcyclohexyl)amino]methyl]-3,5-difluorobenzonitrile has a molecular weight of 278.35 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4,4-dimethylcyclohexyl)amino]methyl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 107038446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).