4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexan-1-amine

C17H25ClFN — CID 63476637

IUPAC4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexan-1-amine
SMILESCC(C)(C)C1CCC(NCc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H25ClFN/c1-17(2,3)13-5-7-14(8-6-13)20-11-12-4-9-16(19)15(18)10-12/h4,9-10,13-14,20H,5-8,11H2,1-3H3
InChIKeyZWBHAJGDQXKPKO-UHFFFAOYSA-N
MW297.85 g/mol
LogP5.17
Rot. Bonds3

About 4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexan-1-amine

4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexan-1-amine (PubChem CID 63476637) has the molecular formula C17H25ClFN and a molecular weight of 297.85 g/mol. Its IUPAC name is 4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexan-1-amine
PubChem CID63476637
Molecular FormulaC17H25ClFN
Molecular Weight297.85 g/mol
Exact Mass297.17
IUPAC Name4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexan-1-amine
SMILESCC(C)(C)C1CCC(NCc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H25ClFN/c1-17(2,3)13-5-7-14(8-6-13)20-11-12-4-9-16(19)15(18)10-12/h4,9-10,13-14,20H,5-8,11H2,1-3H3
InChIKeyZWBHAJGDQXKPKO-UHFFFAOYSA-N
XLogP5.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.85
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 81155541
N-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylpiperidin-4-amine
CID 81144619
N-[[3-chloro-4-(3-chloro-4-fluorophenoxy)phenyl]methyl]cyclopropanamine
CID 81151397
4-tert-butyl-N-[(3-chlorophenyl)methyl]cycloheptan-1-amine
CID 65089981
N-[2-(3-chloro-4-fluorophenyl)ethyl]cyclopropanamine
CID 80503769
N-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-inden-2-amine
CID 62539237
N-[[3-(3-chloro-4-fluorophenoxy)-4-methylphenyl]methyl]cyclopropanamine
CID 105407336
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperidin-4-amine
CID 62538080
N-[(4-chloro-3-fluorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 63454462
N-[[3-(2-chloro-4,5-dimethylphenyl)-4-fluorophenyl]methyl]cyclopropanamine
CID 115484355
N-[[3-chloro-4-(2-fluoro-5-methylphenoxy)phenyl]methyl]cyclopropanamine
CID 81151281
N-[(3-chloro-4-fluorophenyl)methyl]-3-(4-fluorophenyl)cyclobutan-1-amine
CID 62537092

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexan-1-amine?
The IUPAC name of 4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexan-1-amine (CID 63476637) is 4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexan-1-amine.
What is the SMILES notation for 4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexan-1-amine?
The canonical SMILES for 4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexan-1-amine is CC(C)(C)C1CCC(NCc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexan-1-amine?
The InChIKey is ZWBHAJGDQXKPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClFN/c1-17(2,3)13-5-7-14(8-6-13)20-11-12-4-9-16(19)15(18)10-12/h4,9-10,13-14,20H,5-8,11H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexan-1-amine?
4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexan-1-amine has a molecular weight of 297.85 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexan-1-amine is sourced from PubChem (CID 63476637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).