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

C16H15ClF3N — CID 107476394

IUPACN-[(2-chloro-4,5-difluorophenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(C)ccc1F)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C16H15ClF3N/c1-3-21-16(11-6-9(2)4-5-13(11)18)10-7-14(19)15(20)8-12(10)17/h4-8,16,21H,3H2,1-2H3
InChIKeyOVIYRIZCWNQSRM-UHFFFAOYSA-N
MW313.75 g/mol
LogP4.76
Rot. Bonds4

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

N-[(2-chloro-4,5-difluorophenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine (PubChem CID 107476394) has the molecular formula C16H15ClF3N and a molecular weight of 313.75 g/mol. Its IUPAC name is N-[(2-chloro-4,5-difluorophenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4,5-difluorophenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
PubChem CID107476394
Molecular FormulaC16H15ClF3N
Molecular Weight313.75 g/mol
Exact Mass313.08
IUPAC NameN-[(2-chloro-4,5-difluorophenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(C)ccc1F)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C16H15ClF3N/c1-3-21-16(11-6-9(2)4-5-13(11)18)10-7-14(19)15(20)8-12(10)17/h4-8,16,21H,3H2,1-2H3
InChIKeyOVIYRIZCWNQSRM-UHFFFAOYSA-N
XLogP4.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 54.76
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-bromo-4-methylphenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine
CID 107476402
N-[(2-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine
CID 81110203
N-[(5-bromo-2-fluorophenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine
CID 81049108
N-[(2-chloro-4,5-difluorophenyl)-(2-chlorophenyl)methyl]ethanamine
CID 107476507
N-[(2-bromo-4-methylphenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 115852716
N-[(4-chloro-2,5-difluorophenyl)-(4-methylphenyl)methyl]ethanamine
CID 82782197
N-[(4-bromophenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 62516024
N-[(3-chloro-2-pyridinyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 103444609
N-[(2-fluoro-5-methylphenyl)-(2,4,6-trimethylphenyl)methyl]ethanamine
CID 63508460
N-[(2-fluoro-5-methylphenyl)-(2-iodophenyl)methyl]ethanamine
CID 115852796
N-[(2-chloro-4-fluoro-5-methylphenyl)-(2-chlorophenyl)methyl]ethanamine
CID 81045063
N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106861169

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-difluorophenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine?
The IUPAC name of N-[(2-chloro-4,5-difluorophenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine (CID 107476394) is N-[(2-chloro-4,5-difluorophenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(2-chloro-4,5-difluorophenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(2-chloro-4,5-difluorophenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine is CCNC(c1cc(C)ccc1F)c1cc(F)c(F)cc1Cl.
What is the InChIKey of N-[(2-chloro-4,5-difluorophenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine?
The InChIKey is OVIYRIZCWNQSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N/c1-3-21-16(11-6-9(2)4-5-13(11)18)10-7-14(19)15(20)8-12(10)17/h4-8,16,21H,3H2,1-2H3.
What are the key properties of N-[(2-chloro-4,5-difluorophenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine?
N-[(2-chloro-4,5-difluorophenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine has a molecular weight of 313.75 g/mol, XLogP of 4.76, 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-fluoro-5-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 107476394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).