1-[2-chloro-4-(2,3,4-trifluorophenyl)phenyl]-N-methylethanamine

C15H13ClF3N — CID 82781900

IUPAC1-[2-chloro-4-(2,3,4-trifluorophenyl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(-c2ccc(F)c(F)c2F)cc1Cl
InChIInChI=1S/C15H13ClF3N/c1-8(20-2)10-4-3-9(7-12(10)16)11-5-6-13(17)15(19)14(11)18/h3-8,20H,1-2H3
InChIKeyXSAQZQANTZZQMP-UHFFFAOYSA-N
MW299.72 g/mol
LogP4.70
Rot. Bonds3

About 1-[2-chloro-4-(2,3,4-trifluorophenyl)phenyl]-N-methylethanamine

1-[2-chloro-4-(2,3,4-trifluorophenyl)phenyl]-N-methylethanamine (PubChem CID 82781900) has the molecular formula C15H13ClF3N and a molecular weight of 299.72 g/mol. Its IUPAC name is 1-[2-chloro-4-(2,3,4-trifluorophenyl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[2-chloro-4-(2,3,4-trifluorophenyl)phenyl]-N-methylethanamine
PubChem CID82781900
Molecular FormulaC15H13ClF3N
Molecular Weight299.72 g/mol
Exact Mass299.07
IUPAC Name1-[2-chloro-4-(2,3,4-trifluorophenyl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(-c2ccc(F)c(F)c2F)cc1Cl
InChIInChI=1S/C15H13ClF3N/c1-8(20-2)10-4-3-9(7-12(10)16)11-5-6-13(17)15(19)14(11)18/h3-8,20H,1-2H3
InChIKeyXSAQZQANTZZQMP-UHFFFAOYSA-N
XLogP4.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-chloro-4-(3-fluoro-4-methylphenyl)phenyl]-N-methylethanamine
CID 82783166
1-[2-chloro-4-(2,4-dimethylphenyl)phenyl]-N-methylethanamine
CID 82782672
1-[2-chloro-4-(3,5-dichlorophenyl)phenyl]-N-methylethanamine
CID 114879159
1-[2-chloro-4-(4-ethylphenyl)phenyl]-N-methylethanamine
CID 82782567
N-[1-[2-chloro-4-(2,3-difluorophenyl)phenyl]ethyl]propan-1-amine
CID 82772141
(1R)-1-(4-chloro-2-fluorophenyl)-N-methylethanamine
CID 55276652
1-[4-(4-bromophenyl)-2-chlorophenyl]-N-methylethanamine
CID 82783154
1-[2-chloro-4-(2,3-difluoro-4-methylphenyl)phenyl]ethanamine
CID 107514162
1-[2-chloro-4-(2,4-difluorophenyl)phenyl]-N-ethylethanamine
CID 82783500
1-[2-chloro-4-(2,3-dihydro-1-benzofuran-7-yl)phenyl]-N-methylethanamine
CID 114746573
1-(4-chloro-3-fluorophenyl)-N-methyl-1-(2,3,4-trifluorophenyl)methanamine
CID 107993161
N-[1-[2-chloro-4-(2,4-difluorophenyl)phenyl]ethyl]propan-1-amine
CID 82772125

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(2,3,4-trifluorophenyl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[2-chloro-4-(2,3,4-trifluorophenyl)phenyl]-N-methylethanamine (CID 82781900) is 1-[2-chloro-4-(2,3,4-trifluorophenyl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[2-chloro-4-(2,3,4-trifluorophenyl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[2-chloro-4-(2,3,4-trifluorophenyl)phenyl]-N-methylethanamine is CNC(C)c1ccc(-c2ccc(F)c(F)c2F)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(2,3,4-trifluorophenyl)phenyl]-N-methylethanamine?
The InChIKey is XSAQZQANTZZQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N/c1-8(20-2)10-4-3-9(7-12(10)16)11-5-6-13(17)15(19)14(11)18/h3-8,20H,1-2H3.
What are the key properties of 1-[2-chloro-4-(2,3,4-trifluorophenyl)phenyl]-N-methylethanamine?
1-[2-chloro-4-(2,3,4-trifluorophenyl)phenyl]-N-methylethanamine has a molecular weight of 299.72 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(2,3,4-trifluorophenyl)phenyl]-N-methylethanamine is sourced from PubChem (CID 82781900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).