N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethylheptan-4-amine

C16H25ClFN — CID 63478552

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethylheptan-4-amine
SMILESCC(C)CC(CC(C)C)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H25ClFN/c1-11(2)7-14(8-12(3)4)19-10-13-5-6-16(18)15(17)9-13/h5-6,9,11-12,14,19H,7-8,10H2,1-4H3
InChIKeyFKPDACDWEDWSNK-UHFFFAOYSA-N
MW285.83 g/mol
LogP5.03
Rot. Bonds7

About N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethylheptan-4-amine

N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethylheptan-4-amine (PubChem CID 63478552) has the molecular formula C16H25ClFN and a molecular weight of 285.83 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethylheptan-4-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethylheptan-4-amine
PubChem CID63478552
Molecular FormulaC16H25ClFN
Molecular Weight285.83 g/mol
Exact Mass285.17
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethylheptan-4-amine
SMILESCC(C)CC(CC(C)C)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H25ClFN/c1-11(2)7-14(8-12(3)4)19-10-13-5-6-16(18)15(17)9-13/h5-6,9,11-12,14,19H,7-8,10H2,1-4H3
InChIKeyFKPDACDWEDWSNK-UHFFFAOYSA-N
XLogP5.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.83
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 81145122
N-[(3-chloro-4-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 63478376
2-[(3-chloro-4-fluorophenyl)methylamino]butan-1-ol
CID 75355893
N-[(3-chloro-4-fluorophenyl)methyl]-3-methylpentan-2-amine
CID 62538419
(2S)-2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 81145636
N-[(3-chloro-4-fluorophenyl)methyl]-1-iodo-3-methylbutan-2-amine
CID 107859379
(1R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81350945
3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol
CID 109482052
N-[(3-chloro-4-fluorophenyl)methyl]-1-phenylbutan-2-amine
CID 79008350
5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pentan-2-amine
CID 103041364
3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]butan-1-amine
CID 103041347
(1R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-pyridin-4-ylethanamine
CID 81405552

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethylheptan-4-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethylheptan-4-amine (CID 63478552) is N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethylheptan-4-amine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethylheptan-4-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethylheptan-4-amine is CC(C)CC(CC(C)C)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethylheptan-4-amine?
The InChIKey is FKPDACDWEDWSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClFN/c1-11(2)7-14(8-12(3)4)19-10-13-5-6-16(18)15(17)9-13/h5-6,9,11-12,14,19H,7-8,10H2,1-4H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethylheptan-4-amine?
N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethylheptan-4-amine has a molecular weight of 285.83 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethylheptan-4-amine is sourced from PubChem (CID 63478552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).