N-[(2-chloro-4,5-difluorophenyl)-(3-methoxyphenyl)methyl]ethanamine

C16H16ClF2NO — CID 107476523

IUPACN-[(2-chloro-4,5-difluorophenyl)-(3-methoxyphenyl)methyl]ethanamine
SMILESCCNC(c1cccc(OC)c1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C16H16ClF2NO/c1-3-20-16(10-5-4-6-11(7-10)21-2)12-8-14(18)15(19)9-13(12)17/h4-9,16,20H,3H2,1-2H3
InChIKeyHJJMNAMWFMHBLG-UHFFFAOYSA-N
MW311.76 g/mol
LogP4.33
Rot. Bonds5

About N-[(2-chloro-4,5-difluorophenyl)-(3-methoxyphenyl)methyl]ethanamine

N-[(2-chloro-4,5-difluorophenyl)-(3-methoxyphenyl)methyl]ethanamine (PubChem CID 107476523) has the molecular formula C16H16ClF2NO and a molecular weight of 311.76 g/mol. Its IUPAC name is N-[(2-chloro-4,5-difluorophenyl)-(3-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4,5-difluorophenyl)-(3-methoxyphenyl)methyl]ethanamine
PubChem CID107476523
Molecular FormulaC16H16ClF2NO
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC NameN-[(2-chloro-4,5-difluorophenyl)-(3-methoxyphenyl)methyl]ethanamine
SMILESCCNC(c1cccc(OC)c1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C16H16ClF2NO/c1-3-20-16(10-5-4-6-11(7-10)21-2)12-8-14(18)15(19)9-13(12)17/h4-9,16,20H,3H2,1-2H3
InChIKeyHJJMNAMWFMHBLG-UHFFFAOYSA-N
XLogP4.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-5-fluorophenyl)-(3-methoxyphenyl)methyl]ethanamine
CID 105394636
N-[(3-chloro-2-fluorophenyl)-(3-methoxyphenyl)methyl]ethanamine
CID 64712795
N-[(2-chlorophenyl)-(3-methoxyphenyl)methyl]ethanamine
CID 61030140
N-[(2-bromo-3-fluorophenyl)-(3-methoxyphenyl)methyl]ethanamine
CID 115786059
N-[(2,5-dichlorothiophen-3-yl)-(3-methoxyphenyl)methyl]ethanamine
CID 43493094
N-[(4-ethoxyphenyl)-(3-methoxyphenyl)methyl]ethanamine
CID 43489444
N-[(4-methoxyphenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103302641
N-[(3-chlorothiophen-2-yl)-(3-methoxyphenyl)methyl]ethanamine
CID 80529194
N-[(3-chloro-4-fluorophenyl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 82873200
N-[(2-chloro-4,5-difluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 107476445
N-[(3-methoxyphenyl)-(3-methylphenyl)methyl]ethanamine
CID 60797781
N-[(2-chloro-4,5-difluorophenyl)-(2-chlorophenyl)methyl]ethanamine
CID 107476507

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-difluorophenyl)-(3-methoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(2-chloro-4,5-difluorophenyl)-(3-methoxyphenyl)methyl]ethanamine (CID 107476523) is N-[(2-chloro-4,5-difluorophenyl)-(3-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(2-chloro-4,5-difluorophenyl)-(3-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(2-chloro-4,5-difluorophenyl)-(3-methoxyphenyl)methyl]ethanamine is CCNC(c1cccc(OC)c1)c1cc(F)c(F)cc1Cl.
What is the InChIKey of N-[(2-chloro-4,5-difluorophenyl)-(3-methoxyphenyl)methyl]ethanamine?
The InChIKey is HJJMNAMWFMHBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2NO/c1-3-20-16(10-5-4-6-11(7-10)21-2)12-8-14(18)15(19)9-13(12)17/h4-9,16,20H,3H2,1-2H3.
What are the key properties of N-[(2-chloro-4,5-difluorophenyl)-(3-methoxyphenyl)methyl]ethanamine?
N-[(2-chloro-4,5-difluorophenyl)-(3-methoxyphenyl)methyl]ethanamine has a molecular weight of 311.76 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4,5-difluorophenyl)-(3-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 107476523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).