N-[(4-chloro-3-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine

C15H12ClF4N — CID 107993159

IUPACN-[(4-chloro-3-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)c(F)c1)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H12ClF4N/c1-2-21-15(8-3-5-10(16)12(18)7-8)9-4-6-11(17)14(20)13(9)19/h3-7,15,21H,2H2,1H3
InChIKeyVVHQAUMKOFMOCW-UHFFFAOYSA-N
MW317.71 g/mol
LogP4.60
Rot. Bonds4

About N-[(4-chloro-3-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine

N-[(4-chloro-3-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine (PubChem CID 107993159) has the molecular formula C15H12ClF4N and a molecular weight of 317.71 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
PubChem CID107993159
Molecular FormulaC15H12ClF4N
Molecular Weight317.71 g/mol
Exact Mass317.06
IUPAC NameN-[(4-chloro-3-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)c(F)c1)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H12ClF4N/c1-2-21-15(8-3-5-10(16)12(18)7-8)9-4-6-11(17)14(20)13(9)19/h3-7,15,21H,2H2,1H3
InChIKeyVVHQAUMKOFMOCW-UHFFFAOYSA-N
XLogP4.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.71
LogP ≤ 54.60
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

N-[(3,4-difluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 62964289
1-(4-chloro-3-fluorophenyl)-N-methyl-1-(2,3,4-trifluorophenyl)methanamine
CID 107993161
N-[(2-chloro-4-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 62944886
N-[(4-chloro-3-fluorophenyl)-(3,5-difluorophenyl)methyl]ethanamine
CID 107992930
N-[(4-chloro-3-fluorophenyl)-(3-fluoro-4-pyridinyl)methyl]ethanamine
CID 107995206
N-[(4-chloro-3-methylphenyl)-(2,3-difluorophenyl)methyl]ethanamine
CID 115861982
N-[(4-chlorophenyl)-(3,4-difluorophenyl)methyl]ethanamine
CID 43488972
N-[(2,6-dichlorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 115855132
N-[(4-chloro-3-fluorophenyl)-(3-ethylphenyl)methyl]ethanamine
CID 107994577
N-[(4-bromo-2-chlorophenyl)-(3,4-difluorophenyl)methyl]ethanamine
CID 43805282
N-[pyrimidin-5-yl-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 115827042
N-[(4-bromo-3-fluorophenyl)-(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 105022728

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine (CID 107993159) is N-[(4-chloro-3-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine is CCNC(c1ccc(Cl)c(F)c1)c1ccc(F)c(F)c1F.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
The InChIKey is VVHQAUMKOFMOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF4N/c1-2-21-15(8-3-5-10(16)12(18)7-8)9-4-6-11(17)14(20)13(9)19/h3-7,15,21H,2H2,1H3.
What are the key properties of N-[(4-chloro-3-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
N-[(4-chloro-3-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine has a molecular weight of 317.71 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine is sourced from PubChem (CID 107993159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).