N-[[1-[(5-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine

C18H27ClFN — CID 103049689

IUPACN-[[1-[(5-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC1(Cc2cc(Cl)ccc2F)CCCCC1
InChIInChI=1S/C18H27ClFN/c1-17(2,3)21-13-18(9-5-4-6-10-18)12-14-11-15(19)7-8-16(14)20/h7-8,11,21H,4-6,9-10,12-13H2,1-3H3
InChIKeyKCGHIUUIGOKAHT-UHFFFAOYSA-N
MW311.87 g/mol
LogP5.36
Rot. Bonds4

About N-[[1-[(5-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine

N-[[1-[(5-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine (PubChem CID 103049689) has the molecular formula C18H27ClFN and a molecular weight of 311.87 g/mol. Its IUPAC name is N-[[1-[(5-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[1-[(5-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine
PubChem CID103049689
Molecular FormulaC18H27ClFN
Molecular Weight311.87 g/mol
Exact Mass311.18
IUPAC NameN-[[1-[(5-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC1(Cc2cc(Cl)ccc2F)CCCCC1
InChIInChI=1S/C18H27ClFN/c1-17(2,3)21-13-18(9-5-4-6-10-18)12-14-11-15(19)7-8-16(14)20/h7-8,11,21H,4-6,9-10,12-13H2,1-3H3
InChIKeyKCGHIUUIGOKAHT-UHFFFAOYSA-N
XLogP5.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.87
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[1-[(5-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine (CID 103049689) is N-[[1-[(5-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[1-[(5-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[1-[(5-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCC1(Cc2cc(Cl)ccc2F)CCCCC1.
What is the InChIKey of N-[[1-[(5-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine?
The InChIKey is KCGHIUUIGOKAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClFN/c1-17(2,3)21-13-18(9-5-4-6-10-18)12-14-11-15(19)7-8-16(14)20/h7-8,11,21H,4-6,9-10,12-13H2,1-3H3.
What are the key properties of N-[[1-[(5-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine?
N-[[1-[(5-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine has a molecular weight of 311.87 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(5-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 103049689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).