1-(4-chloro-2,5-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine

C16H16ClF2NO — CID 82772035

IUPAC1-(4-chloro-2,5-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine
SMILESCNC(Cc1cccc(OC)c1)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C16H16ClF2NO/c1-20-16(7-10-4-3-5-11(6-10)21-2)12-8-15(19)13(17)9-14(12)18/h3-6,8-9,16,20H,7H2,1-2H3
InChIKeyCNWODMJGPOYUCC-UHFFFAOYSA-N
MW311.76 g/mol
LogP4.13
Rot. Bonds5

About 1-(4-chloro-2,5-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine

1-(4-chloro-2,5-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine (PubChem CID 82772035) has the molecular formula C16H16ClF2NO and a molecular weight of 311.76 g/mol. Its IUPAC name is 1-(4-chloro-2,5-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(4-chloro-2,5-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine
PubChem CID82772035
Molecular FormulaC16H16ClF2NO
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name1-(4-chloro-2,5-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine
SMILESCNC(Cc1cccc(OC)c1)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C16H16ClF2NO/c1-20-16(7-10-4-3-5-11(6-10)21-2)12-8-15(19)13(17)9-14(12)18/h3-6,8-9,16,20H,7H2,1-2H3
InChIKeyCNWODMJGPOYUCC-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
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

1-(4-bromo-5-chloro-2-fluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine
CID 105398845
1-(2,6-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine
CID 61063803
1-(3-chloro-4-pyridinyl)-2-(3-methoxyphenyl)-N-methylethanamine
CID 105133902
1-(2-bromo-4-chlorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine
CID 107988818
1-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-N-methylethanamine
CID 43561440
1-(2-bromo-3,4-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine
CID 107539154
2-(3-methoxyphenyl)-N-methyl-1-(2-methylsulfanylphenyl)ethanamine
CID 79217018
1-(3-chlorothiophen-2-yl)-2-(3-methoxyphenyl)-N-methylethanamine
CID 80529156
1-(4-chloro-2,5-difluorophenyl)-2-(2-fluorophenyl)-N-methylethanamine
CID 82772326
2-(3-methoxyphenyl)-N-methyl-1-(4-propan-2-ylphenyl)ethanamine
CID 43625329
2-(3-bromophenyl)-1-(2-chloro-4-methoxyphenyl)-N-methylethanamine
CID 63504239
[1-(2-chloro-6-fluorophenyl)-2-(3-methoxyphenyl)ethyl]hydrazine
CID 105295289

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine?
The IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine (CID 82772035) is 1-(4-chloro-2,5-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine.
What is the SMILES notation for 1-(4-chloro-2,5-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine?
The canonical SMILES for 1-(4-chloro-2,5-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine is CNC(Cc1cccc(OC)c1)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2,5-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine?
The InChIKey is CNWODMJGPOYUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2NO/c1-20-16(7-10-4-3-5-11(6-10)21-2)12-8-15(19)13(17)9-14(12)18/h3-6,8-9,16,20H,7H2,1-2H3.
What are the key properties of 1-(4-chloro-2,5-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine?
1-(4-chloro-2,5-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine has a molecular weight of 311.76 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-difluorophenyl)-2-(3-methoxyphenyl)-N-methylethanamine is sourced from PubChem (CID 82772035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).