1-chloro-N-[(2,4-difluorophenyl)methyl]-4,4-dimethylpentan-3-amine

C14H20ClF2N — CID 106354143

IUPAC1-chloro-N-[(2,4-difluorophenyl)methyl]-4,4-dimethylpentan-3-amine
SMILESCC(C)(C)C(CCCl)NCc1ccc(F)cc1F
InChIInChI=1S/C14H20ClF2N/c1-14(2,3)13(6-7-15)18-9-10-4-5-11(16)8-12(10)17/h4-5,8,13,18H,6-7,9H2,1-3H3
InChIKeyYNHWJJGNRLYNLG-UHFFFAOYSA-N
MW275.77 g/mol
LogP4.10
Rot. Bonds5

About 1-chloro-N-[(2,4-difluorophenyl)methyl]-4,4-dimethylpentan-3-amine

1-chloro-N-[(2,4-difluorophenyl)methyl]-4,4-dimethylpentan-3-amine (PubChem CID 106354143) has the molecular formula C14H20ClF2N and a molecular weight of 275.77 g/mol. Its IUPAC name is 1-chloro-N-[(2,4-difluorophenyl)methyl]-4,4-dimethylpentan-3-amine.

Molecular Properties

Compound Name1-chloro-N-[(2,4-difluorophenyl)methyl]-4,4-dimethylpentan-3-amine
PubChem CID106354143
Molecular FormulaC14H20ClF2N
Molecular Weight275.77 g/mol
Exact Mass275.13
IUPAC Name1-chloro-N-[(2,4-difluorophenyl)methyl]-4,4-dimethylpentan-3-amine
SMILESCC(C)(C)C(CCCl)NCc1ccc(F)cc1F
InChIInChI=1S/C14H20ClF2N/c1-14(2,3)13(6-7-15)18-9-10-4-5-11(16)8-12(10)17/h4-5,8,13,18H,6-7,9H2,1-3H3
InChIKeyYNHWJJGNRLYNLG-UHFFFAOYSA-N
XLogP4.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.77
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103949915
N-[(2,4-difluorophenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine
CID 43749470
4-fluoro-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]phenol
CID 114176827
N-[(2,4-difluorophenyl)methyl]pentan-2-amine
CID 43177713
1-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-3-amine
CID 114177538
N-[(2,4-difluorophenyl)methyl]butan-2-amine
CID 43177291
N-[(2,4-difluorophenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 43221166
1-(2,4-difluorophenyl)-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 43221741
1-(2,4-difluorophenyl)-N-fluoromethanamine
CID 142839769
1-(2,4-difluorophenyl)-4,4-dimethylpentan-3-ol
CID 62197542
N-[(2,4-difluorophenyl)methyl]-1-phenylbutan-1-amine
CID 43222007
4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-1-methoxybutan-2-amine
CID 106152583

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(2,4-difluorophenyl)methyl]-4,4-dimethylpentan-3-amine?
The IUPAC name of 1-chloro-N-[(2,4-difluorophenyl)methyl]-4,4-dimethylpentan-3-amine (CID 106354143) is 1-chloro-N-[(2,4-difluorophenyl)methyl]-4,4-dimethylpentan-3-amine.
What is the SMILES notation for 1-chloro-N-[(2,4-difluorophenyl)methyl]-4,4-dimethylpentan-3-amine?
The canonical SMILES for 1-chloro-N-[(2,4-difluorophenyl)methyl]-4,4-dimethylpentan-3-amine is CC(C)(C)C(CCCl)NCc1ccc(F)cc1F.
What is the InChIKey of 1-chloro-N-[(2,4-difluorophenyl)methyl]-4,4-dimethylpentan-3-amine?
The InChIKey is YNHWJJGNRLYNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClF2N/c1-14(2,3)13(6-7-15)18-9-10-4-5-11(16)8-12(10)17/h4-5,8,13,18H,6-7,9H2,1-3H3.
What are the key properties of 1-chloro-N-[(2,4-difluorophenyl)methyl]-4,4-dimethylpentan-3-amine?
1-chloro-N-[(2,4-difluorophenyl)methyl]-4,4-dimethylpentan-3-amine has a molecular weight of 275.77 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(2,4-difluorophenyl)methyl]-4,4-dimethylpentan-3-amine is sourced from PubChem (CID 106354143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).