N-[(2-chloro-4,5-difluorophenyl)-(2-chlorophenyl)methyl]ethanamine

C15H13Cl2F2N — CID 107476507

IUPACN-[(2-chloro-4,5-difluorophenyl)-(2-chlorophenyl)methyl]ethanamine
SMILESCCNC(c1ccccc1Cl)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C15H13Cl2F2N/c1-2-20-15(9-5-3-4-6-11(9)16)10-7-13(18)14(19)8-12(10)17/h3-8,15,20H,2H2,1H3
InChIKeyWKDZRVPRTPOLBQ-UHFFFAOYSA-N
MW316.18 g/mol
LogP4.97
Rot. Bonds4

About N-[(2-chloro-4,5-difluorophenyl)-(2-chlorophenyl)methyl]ethanamine

N-[(2-chloro-4,5-difluorophenyl)-(2-chlorophenyl)methyl]ethanamine (PubChem CID 107476507) has the molecular formula C15H13Cl2F2N and a molecular weight of 316.18 g/mol. Its IUPAC name is N-[(2-chloro-4,5-difluorophenyl)-(2-chlorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4,5-difluorophenyl)-(2-chlorophenyl)methyl]ethanamine
PubChem CID107476507
Molecular FormulaC15H13Cl2F2N
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC NameN-[(2-chloro-4,5-difluorophenyl)-(2-chlorophenyl)methyl]ethanamine
SMILESCCNC(c1ccccc1Cl)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C15H13Cl2F2N/c1-2-20-15(9-5-3-4-6-11(9)16)10-7-13(18)14(19)8-12(10)17/h3-8,15,20H,2H2,1H3
InChIKeyWKDZRVPRTPOLBQ-UHFFFAOYSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-4-fluoro-5-methylphenyl)-(2-chlorophenyl)methyl]ethanamine
CID 81045063
N-[(2-chloro-3-fluorophenyl)-(2-chlorophenyl)methyl]ethanamine
CID 115801146
N-[(2-bromo-5-fluorophenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine
CID 107476519
N-[(2-chloro-4,5-difluorophenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 107476394
N-[(2-chloro-4,5-difluorophenyl)-thiophen-2-ylmethyl]ethanamine
CID 107476439
N-[(2-chlorophenyl)-(3-fluorophenyl)methyl]ethanamine
CID 61030250
N-[(2-chloro-4-fluorophenyl)-(2-methoxyphenyl)methyl]ethanamine
CID 62945872
N-[(2-chlorophenyl)-(2,4,5-trimethylphenyl)methyl]ethanamine
CID 64989854
N-[(2-chloro-4,5-difluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 107476445
N-[(2-chlorophenyl)-(4-fluoro-2,6-dimethylphenyl)methyl]ethanamine
CID 106878377
N-[(2-bromo-4-methylphenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine
CID 107476402
N-[(2-chloro-5-fluorophenyl)-(2-ethylphenyl)methyl]ethanamine
CID 105396813

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-difluorophenyl)-(2-chlorophenyl)methyl]ethanamine?
The IUPAC name of N-[(2-chloro-4,5-difluorophenyl)-(2-chlorophenyl)methyl]ethanamine (CID 107476507) is N-[(2-chloro-4,5-difluorophenyl)-(2-chlorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(2-chloro-4,5-difluorophenyl)-(2-chlorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(2-chloro-4,5-difluorophenyl)-(2-chlorophenyl)methyl]ethanamine is CCNC(c1ccccc1Cl)c1cc(F)c(F)cc1Cl.
What is the InChIKey of N-[(2-chloro-4,5-difluorophenyl)-(2-chlorophenyl)methyl]ethanamine?
The InChIKey is WKDZRVPRTPOLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2F2N/c1-2-20-15(9-5-3-4-6-11(9)16)10-7-13(18)14(19)8-12(10)17/h3-8,15,20H,2H2,1H3.
What are the key properties of N-[(2-chloro-4,5-difluorophenyl)-(2-chlorophenyl)methyl]ethanamine?
N-[(2-chloro-4,5-difluorophenyl)-(2-chlorophenyl)methyl]ethanamine has a molecular weight of 316.18 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4,5-difluorophenyl)-(2-chlorophenyl)methyl]ethanamine is sourced from PubChem (CID 107476507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).