N-[(4-chloro-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine

C17H25ClFN — CID 114842619

IUPACN-[(4-chloro-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
SMILESCC1(C)CC(NCc2ccc(Cl)cc2F)CC(C)(C)C1
InChIInChI=1S/C17H25ClFN/c1-16(2)8-14(9-17(3,4)11-16)20-10-12-5-6-13(18)7-15(12)19/h5-7,14,20H,8-11H2,1-4H3
InChIKeyWLXDTKLQOOCJJK-UHFFFAOYSA-N
MW297.84 g/mol
LogP5.17
Rot. Bonds3

About N-[(4-chloro-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine

N-[(4-chloro-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine (PubChem CID 114842619) has the molecular formula C17H25ClFN and a molecular weight of 297.84 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
PubChem CID114842619
Molecular FormulaC17H25ClFN
Molecular Weight297.84 g/mol
Exact Mass297.17
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
SMILESCC1(C)CC(NCc2ccc(Cl)cc2F)CC(C)(C)C1
InChIInChI=1S/C17H25ClFN/c1-16(2)8-14(9-17(3,4)11-16)20-10-12-5-6-13(18)7-15(12)19/h5-7,14,20H,8-11H2,1-4H3
InChIKeyWLXDTKLQOOCJJK-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 ≤ 500297.84
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2-chlorophenyl)methyl]-1-phenylpropan-2-amine
CID 71675
Clobenzorex
CID 735998
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4-Chloro-N-pentylbenzenemethanamine
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Benzenemethanamine, 2-chloro-N-ethyl-6-fluoro-
CID 3034945
N-(2-chlorobenzyl)-1-phenylpropan-2-amine hydrochloride
CID 160796
Benzyl-(4-chloro-benzyl)-amine
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N-((4-chlorophenyl)methyl)cyclopropanamine
CID 4719970
N'-benzyl-N-[(4-chlorophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 29048070
(2R)-4-(4-chlorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 52514484
Benzenemethanamine, N-butyl-4-chloro-
CID 485399
Clobenzorex hydrochloride
CID 71314913

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine (CID 114842619) is N-[(4-chloro-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine is CC1(C)CC(NCc2ccc(Cl)cc2F)CC(C)(C)C1.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine?
The InChIKey is WLXDTKLQOOCJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClFN/c1-16(2)8-14(9-17(3,4)11-16)20-10-12-5-6-13(18)7-15(12)19/h5-7,14,20H,8-11H2,1-4H3.
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine?
N-[(4-chloro-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine has a molecular weight of 297.84 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 N-[(4-chloro-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine is sourced from PubChem (CID 114842619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).