2-[4-(1,1-difluoroethyl)-3-methylcyclohexyl]-N,4-dimethylpentan-3-amine

C16H31F2N — CID 146322593

IUPAC2-[4-(1,1-difluoroethyl)-3-methylcyclohexyl]-N,4-dimethylpentan-3-amine
SMILESCNC(C(C)C)C(C)C1CCC(C(C)(F)F)C(C)C1
InChIInChI=1S/C16H31F2N/c1-10(2)15(19-6)12(4)13-7-8-14(11(3)9-13)16(5,17)18/h10-15,19H,7-9H2,1-6H3
InChIKeyODAQCIBRFZHEFC-UHFFFAOYSA-N
MW275.43 g/mol
LogP4.57
Rot. Bonds5

About 2-[4-(1,1-difluoroethyl)-3-methylcyclohexyl]-N,4-dimethylpentan-3-amine

2-[4-(1,1-difluoroethyl)-3-methylcyclohexyl]-N,4-dimethylpentan-3-amine (PubChem CID 146322593) has the molecular formula C16H31F2N and a molecular weight of 275.43 g/mol. Its IUPAC name is 2-[4-(1,1-difluoroethyl)-3-methylcyclohexyl]-N,4-dimethylpentan-3-amine.

Molecular Properties

Compound Name2-[4-(1,1-difluoroethyl)-3-methylcyclohexyl]-N,4-dimethylpentan-3-amine
PubChem CID146322593
Molecular FormulaC16H31F2N
Molecular Weight275.43 g/mol
Exact Mass275.24
IUPAC Name2-[4-(1,1-difluoroethyl)-3-methylcyclohexyl]-N,4-dimethylpentan-3-amine
SMILESCNC(C(C)C)C(C)C1CCC(C(C)(F)F)C(C)C1
InChIInChI=1S/C16H31F2N/c1-10(2)15(19-6)12(4)13-7-8-14(11(3)9-13)16(5,17)18/h10-15,19H,7-9H2,1-6H3
InChIKeyODAQCIBRFZHEFC-UHFFFAOYSA-N
XLogP4.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.43
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoroethyl)-3-methylcyclohexyl]-N,4-dimethylpentan-3-amine?
The IUPAC name of 2-[4-(1,1-difluoroethyl)-3-methylcyclohexyl]-N,4-dimethylpentan-3-amine (CID 146322593) is 2-[4-(1,1-difluoroethyl)-3-methylcyclohexyl]-N,4-dimethylpentan-3-amine.
What is the SMILES notation for 2-[4-(1,1-difluoroethyl)-3-methylcyclohexyl]-N,4-dimethylpentan-3-amine?
The canonical SMILES for 2-[4-(1,1-difluoroethyl)-3-methylcyclohexyl]-N,4-dimethylpentan-3-amine is CNC(C(C)C)C(C)C1CCC(C(C)(F)F)C(C)C1.
What is the InChIKey of 2-[4-(1,1-difluoroethyl)-3-methylcyclohexyl]-N,4-dimethylpentan-3-amine?
The InChIKey is ODAQCIBRFZHEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F2N/c1-10(2)15(19-6)12(4)13-7-8-14(11(3)9-13)16(5,17)18/h10-15,19H,7-9H2,1-6H3.
What are the key properties of 2-[4-(1,1-difluoroethyl)-3-methylcyclohexyl]-N,4-dimethylpentan-3-amine?
2-[4-(1,1-difluoroethyl)-3-methylcyclohexyl]-N,4-dimethylpentan-3-amine has a molecular weight of 275.43 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluoroethyl)-3-methylcyclohexyl]-N,4-dimethylpentan-3-amine is sourced from PubChem (CID 146322593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).