N-[(5-chloro-2-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine

C18H27ClFN — CID 114841579

IUPACN-[(5-chloro-2-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine
SMILESCCC(C)(C)C1CCC(NCc2cc(Cl)ccc2F)CC1
InChIInChI=1S/C18H27ClFN/c1-4-18(2,3)14-5-8-16(9-6-14)21-12-13-11-15(19)7-10-17(13)20/h7,10-11,14,16,21H,4-6,8-9,12H2,1-3H3
InChIKeyJAYSCKYTDBVTBZ-UHFFFAOYSA-N
MW311.87 g/mol
LogP5.56
Rot. Bonds5

About N-[(5-chloro-2-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine

N-[(5-chloro-2-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine (PubChem CID 114841579) has the molecular formula C18H27ClFN and a molecular weight of 311.87 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine
PubChem CID114841579
Molecular FormulaC18H27ClFN
Molecular Weight311.87 g/mol
Exact Mass311.18
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine
SMILESCCC(C)(C)C1CCC(NCc2cc(Cl)ccc2F)CC1
InChIInChI=1S/C18H27ClFN/c1-4-18(2,3)14-5-8-16(9-6-14)21-12-13-11-15(19)7-10-17(13)20/h7,10-11,14,16,21H,4-6,8-9,12H2,1-3H3
InChIKeyJAYSCKYTDBVTBZ-UHFFFAOYSA-N
XLogP5.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.87
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-chloro-4-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline
CID 63422035
N-[(5-chloro-2-fluorophenyl)methyl]-2-cyclopropylpropan-2-amine
CID 103845100
N-[(4-ethylphenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine
CID 43224673
N-[(2,5-dichlorophenyl)methyl]-4-ethylcyclohexan-1-amine
CID 65316024
3-chloro-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutan-1-amine
CID 103050005
4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexan-1-amine
CID 63476637
N-[(2,5-dichlorophenyl)methyl]-4-methylcyclohexan-1-amine
CID 65316304
N-[(5-chloro-2-fluorophenyl)methyl]-1-ethylsulfonylpiperidin-4-amine
CID 75431856
4-(2-methylbutan-2-yl)-N-(1,2-oxazol-5-ylmethyl)cyclohexan-1-amine
CID 103605629
4-(2-methylbutan-2-yl)-N-[(3-methylphenyl)methyl]cyclohexan-1-amine
CID 28553389
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine
CID 115762196
N-[(5-ethylfuran-2-yl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine
CID 63423900

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine (CID 114841579) is N-[(5-chloro-2-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine is CCC(C)(C)C1CCC(NCc2cc(Cl)ccc2F)CC1.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine?
The InChIKey is JAYSCKYTDBVTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClFN/c1-4-18(2,3)14-5-8-16(9-6-14)21-12-13-11-15(19)7-10-17(13)20/h7,10-11,14,16,21H,4-6,8-9,12H2,1-3H3.
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine?
N-[(5-chloro-2-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine has a molecular weight of 311.87 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine is sourced from PubChem (CID 114841579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).