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

C17H25ClFN — CID 81024708

IUPACN-[[2-(4-chloro-2-fluorophenyl)cyclohexyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC1CCCCC1c1ccc(Cl)cc1F
InChIInChI=1S/C17H25ClFN/c1-17(2,3)20-11-12-6-4-5-7-14(12)15-9-8-13(18)10-16(15)19/h8-10,12,14,20H,4-7,11H2,1-3H3
InChIKeyKGAZXSOJDZBUBN-UHFFFAOYSA-N
MW297.84 g/mol
LogP5.14
Rot. Bonds3

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

N-[[2-(4-chloro-2-fluorophenyl)cyclohexyl]methyl]-2-methylpropan-2-amine (PubChem CID 81024708) has the molecular formula C17H25ClFN and a molecular weight of 297.84 g/mol. Its IUPAC name is N-[[2-(4-chloro-2-fluorophenyl)cyclohexyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[2-(4-chloro-2-fluorophenyl)cyclohexyl]methyl]-2-methylpropan-2-amine
PubChem CID81024708
Molecular FormulaC17H25ClFN
Molecular Weight297.84 g/mol
Exact Mass297.17
IUPAC NameN-[[2-(4-chloro-2-fluorophenyl)cyclohexyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC1CCCCC1c1ccc(Cl)cc1F
InChIInChI=1S/C17H25ClFN/c1-17(2,3)20-11-12-6-4-5-7-14(12)15-9-8-13(18)10-16(15)19/h8-10,12,14,20H,4-7,11H2,1-3H3
InChIKeyKGAZXSOJDZBUBN-UHFFFAOYSA-N
XLogP5.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.84
LogP ≤ 55.14
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)cyclohexyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[2-(4-chloro-2-fluorophenyl)cyclohexyl]methyl]-2-methylpropan-2-amine (CID 81024708) is N-[[2-(4-chloro-2-fluorophenyl)cyclohexyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[2-(4-chloro-2-fluorophenyl)cyclohexyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[2-(4-chloro-2-fluorophenyl)cyclohexyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCC1CCCCC1c1ccc(Cl)cc1F.
What is the InChIKey of N-[[2-(4-chloro-2-fluorophenyl)cyclohexyl]methyl]-2-methylpropan-2-amine?
The InChIKey is KGAZXSOJDZBUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClFN/c1-17(2,3)20-11-12-6-4-5-7-14(12)15-9-8-13(18)10-16(15)19/h8-10,12,14,20H,4-7,11H2,1-3H3.
What are the key properties of N-[[2-(4-chloro-2-fluorophenyl)cyclohexyl]methyl]-2-methylpropan-2-amine?
N-[[2-(4-chloro-2-fluorophenyl)cyclohexyl]methyl]-2-methylpropan-2-amine has a molecular weight of 297.84 g/mol, XLogP of 5.14, 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)cyclohexyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 81024708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).