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

C12H16Cl2FN — CID 102859934

IUPAC1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine
SMILESCN(Cc1cccc(Cl)c1F)C(C)(C)CCl
InChIInChI=1S/C12H16Cl2FN/c1-12(2,8-13)16(3)7-9-5-4-6-10(14)11(9)15/h4-6H,7-8H2,1-3H3
InChIKeyPCDBUFMRPDKUBX-UHFFFAOYSA-N
MW264.17 g/mol
LogP3.93
Rot. Bonds4

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

1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine (PubChem CID 102859934) has the molecular formula C12H16Cl2FN and a molecular weight of 264.17 g/mol. Its IUPAC name is 1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine.

Molecular Properties

Compound Name1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine
PubChem CID102859934
Molecular FormulaC12H16Cl2FN
Molecular Weight264.17 g/mol
Exact Mass263.06
IUPAC Name1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine
SMILESCN(Cc1cccc(Cl)c1F)C(C)(C)CCl
InChIInChI=1S/C12H16Cl2FN/c1-12(2,8-13)16(3)7-9-5-4-6-10(14)11(9)15/h4-6H,7-8H2,1-3H3
InChIKeyPCDBUFMRPDKUBX-UHFFFAOYSA-N
XLogP3.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.17
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine
CID 102859932
1-chloro-N,2-dimethyl-N-(naphthalen-1-ylmethyl)propan-2-amine
CID 113476471
1-chloro-3-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-fluorobenzene
CID 102863972
2-N-[(2-chlorophenyl)methyl]-2-N,2-dimethylpropane-1,2-diamine
CID 28759320
2-[(3-chloro-2-fluorophenyl)methyl-methylamino]propan-1-ol
CID 102848138
3-[1-[(3-chloro-2-fluorophenyl)methyl-methylamino]ethyl]aniline
CID 102856240
3-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 102859696
1-chloro-3-(3-chloropropyl)-2-fluorobenzene
CID 53434110
N-[(3-chloro-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]aniline
CID 115743043
1-chloro-N-[(3,5-difluorophenyl)methyl]-N,2-dimethylpropan-2-amine
CID 105409089
methyl 2-[(3-chloro-2-fluorophenyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 103885183
2-tert-butyl-N-[(3-chloro-2-fluorophenyl)methyl]aniline
CID 114487326

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine?
The IUPAC name of 1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine (CID 102859934) is 1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine.
What is the SMILES notation for 1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine?
The canonical SMILES for 1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine is CN(Cc1cccc(Cl)c1F)C(C)(C)CCl.
What is the InChIKey of 1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine?
The InChIKey is PCDBUFMRPDKUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2FN/c1-12(2,8-13)16(3)7-9-5-4-6-10(14)11(9)15/h4-6H,7-8H2,1-3H3.
What are the key properties of 1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine?
1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine has a molecular weight of 264.17 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine is sourced from PubChem (CID 102859934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).