3-chloro-N-[(3,5-difluorophenyl)methyl]-2,2-dimethylpropan-1-amine

C12H16ClF2N — CID 105409055

IUPAC3-chloro-N-[(3,5-difluorophenyl)methyl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(CCl)CNCc1cc(F)cc(F)c1
InChIInChI=1S/C12H16ClF2N/c1-12(2,7-13)8-16-6-9-3-10(14)5-11(15)4-9/h3-5,16H,6-8H2,1-2H3
InChIKeySFWOETHGQZKOPY-UHFFFAOYSA-N
MW247.72 g/mol
LogP3.32
Rot. Bonds5

About 3-chloro-N-[(3,5-difluorophenyl)methyl]-2,2-dimethylpropan-1-amine

3-chloro-N-[(3,5-difluorophenyl)methyl]-2,2-dimethylpropan-1-amine (PubChem CID 105409055) has the molecular formula C12H16ClF2N and a molecular weight of 247.72 g/mol. Its IUPAC name is 3-chloro-N-[(3,5-difluorophenyl)methyl]-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(3,5-difluorophenyl)methyl]-2,2-dimethylpropan-1-amine
PubChem CID105409055
Molecular FormulaC12H16ClF2N
Molecular Weight247.72 g/mol
Exact Mass247.09
IUPAC Name3-chloro-N-[(3,5-difluorophenyl)methyl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(CCl)CNCc1cc(F)cc(F)c1
InChIInChI=1S/C12H16ClF2N/c1-12(2,7-13)8-16-6-9-3-10(14)5-11(15)4-9/h3-5,16H,6-8H2,1-2H3
InChIKeySFWOETHGQZKOPY-UHFFFAOYSA-N
XLogP3.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 53.32
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-chloro-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 115363424
1-N-[(3,5-difluorophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 113338369
N-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine
CID 115363530
methyl 3-[(3,5-difluorophenyl)methylamino]-2,2-dimethylpropanoate
CID 86784839
N-[(3-bromophenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine
CID 115363415
3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol
CID 112646829
3-[(3-chloro-5-fluorophenyl)methylamino]-2-methylpropane-1,2-diol
CID 114452969
N-[(3-bromo-5-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 104760534
5-[(3-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103897825
3-[(4-fluoro-3,5-dimethylphenyl)methylamino]-2,2-dimethylpropan-1-ol
CID 81411774
1-[(3,5-difluorophenyl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol
CID 109482142
3-chloro-2,2-dimethyl-N-(quinolin-6-ylmethyl)propan-1-amine
CID 115363507

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3,5-difluorophenyl)methyl]-2,2-dimethylpropan-1-amine?
The IUPAC name of 3-chloro-N-[(3,5-difluorophenyl)methyl]-2,2-dimethylpropan-1-amine (CID 105409055) is 3-chloro-N-[(3,5-difluorophenyl)methyl]-2,2-dimethylpropan-1-amine.
What is the SMILES notation for 3-chloro-N-[(3,5-difluorophenyl)methyl]-2,2-dimethylpropan-1-amine?
The canonical SMILES for 3-chloro-N-[(3,5-difluorophenyl)methyl]-2,2-dimethylpropan-1-amine is CC(C)(CCl)CNCc1cc(F)cc(F)c1.
What is the InChIKey of 3-chloro-N-[(3,5-difluorophenyl)methyl]-2,2-dimethylpropan-1-amine?
The InChIKey is SFWOETHGQZKOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF2N/c1-12(2,7-13)8-16-6-9-3-10(14)5-11(15)4-9/h3-5,16H,6-8H2,1-2H3.
What are the key properties of 3-chloro-N-[(3,5-difluorophenyl)methyl]-2,2-dimethylpropan-1-amine?
3-chloro-N-[(3,5-difluorophenyl)methyl]-2,2-dimethylpropan-1-amine has a molecular weight of 247.72 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3,5-difluorophenyl)methyl]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 105409055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).