N-[[2-(4-chloro-2-fluorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine

C18H27ClFN — CID 81034139

IUPACN-[[2-(4-chloro-2-fluorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine
SMILESCC1CCC(CNC(C)(C)C)C(c2ccc(Cl)cc2F)C1
InChIInChI=1S/C18H27ClFN/c1-12-5-6-13(11-21-18(2,3)4)16(9-12)15-8-7-14(19)10-17(15)20/h7-8,10,12-13,16,21H,5-6,9,11H2,1-4H3
InChIKeyDSDPABUOMKCBSS-UHFFFAOYSA-N
MW311.87 g/mol
LogP5.39
Rot. Bonds3

About N-[[2-(4-chloro-2-fluorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine

N-[[2-(4-chloro-2-fluorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine (PubChem CID 81034139) has the molecular formula C18H27ClFN and a molecular weight of 311.87 g/mol. Its IUPAC name is N-[[2-(4-chloro-2-fluorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[2-(4-chloro-2-fluorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine
PubChem CID81034139
Molecular FormulaC18H27ClFN
Molecular Weight311.87 g/mol
Exact Mass311.18
IUPAC NameN-[[2-(4-chloro-2-fluorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine
SMILESCC1CCC(CNC(C)(C)C)C(c2ccc(Cl)cc2F)C1
InChIInChI=1S/C18H27ClFN/c1-12-5-6-13(11-21-18(2,3)4)16(9-12)15-8-7-14(19)10-17(15)20/h7-8,10,12-13,16,21H,5-6,9,11H2,1-4H3
InChIKeyDSDPABUOMKCBSS-UHFFFAOYSA-N
XLogP5.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.87
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chloro-2-fluorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[2-(4-chloro-2-fluorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine (CID 81034139) is N-[[2-(4-chloro-2-fluorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[2-(4-chloro-2-fluorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[2-(4-chloro-2-fluorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine is CC1CCC(CNC(C)(C)C)C(c2ccc(Cl)cc2F)C1.
What is the InChIKey of N-[[2-(4-chloro-2-fluorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine?
The InChIKey is DSDPABUOMKCBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClFN/c1-12-5-6-13(11-21-18(2,3)4)16(9-12)15-8-7-14(19)10-17(15)20/h7-8,10,12-13,16,21H,5-6,9,11H2,1-4H3.
What are the key properties of N-[[2-(4-chloro-2-fluorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine?
N-[[2-(4-chloro-2-fluorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine has a molecular weight of 311.87 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chloro-2-fluorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 81034139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).