[4-tert-butyl-2-[(4-chloro-3-fluorophenyl)methyl]cyclohexyl]methanamine

C18H27ClFN — CID 107889301

IUPAC[4-tert-butyl-2-[(4-chloro-3-fluorophenyl)methyl]cyclohexyl]methanamine
SMILESCC(C)(C)C1CCC(CN)C(Cc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C18H27ClFN/c1-18(2,3)15-6-5-13(11-21)14(10-15)8-12-4-7-16(19)17(20)9-12/h4,7,9,13-15H,5-6,8,10-11,21H2,1-3H3
InChIKeyOHWXIGISLTXAEH-UHFFFAOYSA-N
MW311.87 g/mol
LogP5.06
Rot. Bonds3

About [4-tert-butyl-2-[(4-chloro-3-fluorophenyl)methyl]cyclohexyl]methanamine

[4-tert-butyl-2-[(4-chloro-3-fluorophenyl)methyl]cyclohexyl]methanamine (PubChem CID 107889301) has the molecular formula C18H27ClFN and a molecular weight of 311.87 g/mol. Its IUPAC name is [4-tert-butyl-2-[(4-chloro-3-fluorophenyl)methyl]cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-tert-butyl-2-[(4-chloro-3-fluorophenyl)methyl]cyclohexyl]methanamine
PubChem CID107889301
Molecular FormulaC18H27ClFN
Molecular Weight311.87 g/mol
Exact Mass311.18
IUPAC Name[4-tert-butyl-2-[(4-chloro-3-fluorophenyl)methyl]cyclohexyl]methanamine
SMILESCC(C)(C)C1CCC(CN)C(Cc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C18H27ClFN/c1-18(2,3)15-6-5-13(11-21)14(10-15)8-12-4-7-16(19)17(20)9-12/h4,7,9,13-15H,5-6,8,10-11,21H2,1-3H3
InChIKeyOHWXIGISLTXAEH-UHFFFAOYSA-N
XLogP5.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.87
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[4-tert-butyl-2-[(2-fluorophenyl)methyl]cyclohexyl]methanamine
CID 81012146
4-tert-butyl-2-[(3,4-dichlorophenyl)methyl]cyclohexan-1-ol
CID 63461445
[2-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcyclohexyl]methanamine
CID 81011817
[4-tert-butyl-2-[(5-chlorothiophen-2-yl)methyl]cyclohexyl]methanamine
CID 81011481
2-[(3-bromo-4-fluorophenyl)methyl]-4-tert-butylcyclohexan-1-ol
CID 63461071
1-chloro-4-(3-chloro-2-cyclopropyl-2-methylpropyl)-2-fluorobenzene
CID 107893302
3-[(4-chloro-3-fluorophenyl)methyl]cycloheptan-1-amine
CID 107888146
1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-fluorobenzene
CID 63459697
[2-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylcyclohexyl]methanamine
CID 81009861
[4-tert-butyl-2-(4-chlorophenyl)cyclohexyl]methanamine
CID 81012614
4-tert-butyl-1-[(4-chloro-3-fluorophenyl)methyl]cyclohexan-1-ol
CID 107883412
1-[4-tert-butyl-2-[(3-chlorophenyl)methyl]cyclohexyl]-N-methylmethanamine
CID 81025461

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-[(4-chloro-3-fluorophenyl)methyl]cyclohexyl]methanamine?
The IUPAC name of [4-tert-butyl-2-[(4-chloro-3-fluorophenyl)methyl]cyclohexyl]methanamine (CID 107889301) is [4-tert-butyl-2-[(4-chloro-3-fluorophenyl)methyl]cyclohexyl]methanamine.
What is the SMILES notation for [4-tert-butyl-2-[(4-chloro-3-fluorophenyl)methyl]cyclohexyl]methanamine?
The canonical SMILES for [4-tert-butyl-2-[(4-chloro-3-fluorophenyl)methyl]cyclohexyl]methanamine is CC(C)(C)C1CCC(CN)C(Cc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of [4-tert-butyl-2-[(4-chloro-3-fluorophenyl)methyl]cyclohexyl]methanamine?
The InChIKey is OHWXIGISLTXAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClFN/c1-18(2,3)15-6-5-13(11-21)14(10-15)8-12-4-7-16(19)17(20)9-12/h4,7,9,13-15H,5-6,8,10-11,21H2,1-3H3.
What are the key properties of [4-tert-butyl-2-[(4-chloro-3-fluorophenyl)methyl]cyclohexyl]methanamine?
[4-tert-butyl-2-[(4-chloro-3-fluorophenyl)methyl]cyclohexyl]methanamine has a molecular weight of 311.87 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-[(4-chloro-3-fluorophenyl)methyl]cyclohexyl]methanamine is sourced from PubChem (CID 107889301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).