2-chloro-1-(3,4-difluorophenyl)-N-methylethanamine

C9H10ClF2N — CID 116952603

IUPAC2-chloro-1-(3,4-difluorophenyl)-N-methylethanamine
SMILESCNC(CCl)c1ccc(F)c(F)c1
InChIInChI=1S/C9H10ClF2N/c1-13-9(5-10)6-2-3-7(11)8(12)4-6/h2-4,9,13H,5H2,1H3
InChIKeyZBHAPHCYKVRVQE-UHFFFAOYSA-N
MW205.64 g/mol
LogP2.46
Rot. Bonds3

About 2-chloro-1-(3,4-difluorophenyl)-N-methylethanamine

2-chloro-1-(3,4-difluorophenyl)-N-methylethanamine (PubChem CID 116952603) has the molecular formula C9H10ClF2N and a molecular weight of 205.64 g/mol. Its IUPAC name is 2-chloro-1-(3,4-difluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-chloro-1-(3,4-difluorophenyl)-N-methylethanamine
PubChem CID116952603
Molecular FormulaC9H10ClF2N
Molecular Weight205.64 g/mol
Exact Mass205.05
IUPAC Name2-chloro-1-(3,4-difluorophenyl)-N-methylethanamine
SMILESCNC(CCl)c1ccc(F)c(F)c1
InChIInChI=1S/C9H10ClF2N/c1-13-9(5-10)6-2-3-7(11)8(12)4-6/h2-4,9,13H,5H2,1H3
InChIKeyZBHAPHCYKVRVQE-UHFFFAOYSA-N
XLogP2.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 52.46
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

1-(3,4-difluorophenyl)-N-methylpropane-1,3-diamine
CID 116948387
1-(3,4-difluorophenyl)-N'-ethyl-N-methylethane-1,2-diamine
CID 116950316
1-(3,4-difluorophenyl)-2-(3,5-difluorophenyl)-N-methylethanamine
CID 62802846
1-(3,4-difluorophenyl)-N-methyl-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 105145538
1-(3,4-difluorophenyl)-N-methyl-2-phenylethanamine
CID 43484623
3-(3,4-difluorophenyl)-3-(methylamino)propanoic acid
CID 65236492
1-(3,4-difluorophenyl)-2-(2-fluorophenyl)-N-methylethanamine
CID 43484603
2-(2-chloro-5-fluorophenyl)-1-(3,4-difluorophenyl)-N-methylethanamine
CID 102618536
4-(3,4-difluorophenyl)-2,2-dimethyl-4-(methylamino)butanoic acid
CID 116953732
1-(4-chloro-3-fluorophenyl)-N-methylethane-1,2-diamine
CID 62066014
1-(3,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-N-methylethanamine
CID 62602257
1-(4-bromo-3-fluorophenyl)-2-(4-chlorophenyl)-N-methylethanamine
CID 63527917

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3,4-difluorophenyl)-N-methylethanamine?
The IUPAC name of 2-chloro-1-(3,4-difluorophenyl)-N-methylethanamine (CID 116952603) is 2-chloro-1-(3,4-difluorophenyl)-N-methylethanamine.
What is the SMILES notation for 2-chloro-1-(3,4-difluorophenyl)-N-methylethanamine?
The canonical SMILES for 2-chloro-1-(3,4-difluorophenyl)-N-methylethanamine is CNC(CCl)c1ccc(F)c(F)c1.
What is the InChIKey of 2-chloro-1-(3,4-difluorophenyl)-N-methylethanamine?
The InChIKey is ZBHAPHCYKVRVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF2N/c1-13-9(5-10)6-2-3-7(11)8(12)4-6/h2-4,9,13H,5H2,1H3.
What are the key properties of 2-chloro-1-(3,4-difluorophenyl)-N-methylethanamine?
2-chloro-1-(3,4-difluorophenyl)-N-methylethanamine has a molecular weight of 205.64 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3,4-difluorophenyl)-N-methylethanamine is sourced from PubChem (CID 116952603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).