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

C11H14ClF2N — CID 104555121

IUPAC1-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylpropan-2-amine
SMILESCC(CCl)N(C)Cc1ccc(F)c(F)c1
InChIInChI=1S/C11H14ClF2N/c1-8(6-12)15(2)7-9-3-4-10(13)11(14)5-9/h3-5,8H,6-7H2,1-2H3
InChIKeyVKUOSFXJXFJYEX-UHFFFAOYSA-N
MW233.69 g/mol
LogP3.02
Rot. Bonds4

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

1-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylpropan-2-amine (PubChem CID 104555121) has the molecular formula C11H14ClF2N and a molecular weight of 233.69 g/mol. Its IUPAC name is 1-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylpropan-2-amine
PubChem CID104555121
Molecular FormulaC11H14ClF2N
Molecular Weight233.69 g/mol
Exact Mass233.08
IUPAC Name1-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylpropan-2-amine
SMILESCC(CCl)N(C)Cc1ccc(F)c(F)c1
InChIInChI=1S/C11H14ClF2N/c1-8(6-12)15(2)7-9-3-4-10(13)11(14)5-9/h3-5,8H,6-7H2,1-2H3
InChIKeyVKUOSFXJXFJYEX-UHFFFAOYSA-N
XLogP3.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.69
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylpropan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3,4-difluorophenyl)methyl-methylamino]butanenitrile
CID 78969693
2-[(3,4-difluorophenyl)methyl-methylamino]-3-methylbutan-1-ol
CID 115137602
N-(1-chloropropan-2-yl)-2-(3,4-difluorophenyl)-N-methylacetamide
CID 104555783
1-chloro-N-[(3,5-dimethylphenyl)methyl]-N-methylpropan-2-amine
CID 104555042
N,N-dichloro-1-(3,4-difluorophenyl)methanamine
CID 102529861
1-chloro-N-methyl-N-(quinolin-6-ylmethyl)propan-2-amine
CID 104555130
2-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenol
CID 107693926
2-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylacetamide
CID 60948624
2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-1-ol
CID 104553979
N-[(3,4-difluorophenyl)methyl]-N-propylpropan-1-amine
CID 78821646
N-(4-chloro-2-fluorophenyl)-2-[(3,4-difluorophenyl)methyl-methylamino]propanamide
CID 55557683
4-[2-(chloromethyl)pentyl]-1,2-difluorobenzene
CID 82934974

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylpropan-2-amine?
The IUPAC name of 1-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylpropan-2-amine (CID 104555121) is 1-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylpropan-2-amine.
What is the SMILES notation for 1-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylpropan-2-amine?
The canonical SMILES for 1-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylpropan-2-amine is CC(CCl)N(C)Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylpropan-2-amine?
The InChIKey is VKUOSFXJXFJYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF2N/c1-8(6-12)15(2)7-9-3-4-10(13)11(14)5-9/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 1-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylpropan-2-amine?
1-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylpropan-2-amine has a molecular weight of 233.69 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylpropan-2-amine is sourced from PubChem (CID 104555121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).