3-(3-chloro-4-methoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine

C16H16ClF2NO — CID 83973751

IUPAC3-(3-chloro-4-methoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine
SMILESCOc1ccc(CC(CN)c2ccc(F)c(F)c2)cc1Cl
InChIInChI=1S/C16H16ClF2NO/c1-21-16-5-2-10(7-13(16)17)6-12(9-20)11-3-4-14(18)15(19)8-11/h2-5,7-8,12H,6,9,20H2,1H3
InChIKeyKLGDEHCIVWLLFJ-UHFFFAOYSA-N
MW311.76 g/mol
LogP3.91
Rot. Bonds5

About 3-(3-chloro-4-methoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine

3-(3-chloro-4-methoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine (PubChem CID 83973751) has the molecular formula C16H16ClF2NO and a molecular weight of 311.76 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine
PubChem CID83973751
Molecular FormulaC16H16ClF2NO
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name3-(3-chloro-4-methoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine
SMILESCOc1ccc(CC(CN)c2ccc(F)c(F)c2)cc1Cl
InChIInChI=1S/C16H16ClF2NO/c1-21-16-5-2-10(7-13(16)17)6-12(9-20)11-3-4-14(18)15(19)8-11/h2-5,7-8,12H,6,9,20H2,1H3
InChIKeyKLGDEHCIVWLLFJ-UHFFFAOYSA-N
XLogP3.91
TPSA35.25 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 ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chloro-4-ethoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine
CID 83973712
2-(3-chloro-4-methoxyphenyl)-3-(3,4-dichlorophenyl)propan-1-amine
CID 112538861
4-[3-amino-2-(3-chloro-4-methoxyphenyl)propyl]-2-chlorophenol
CID 83973477
3-(3-chloro-4-methoxyphenyl)-2-phenylpropan-1-amine
CID 82141792
5-[3-amino-2-(4-chlorophenyl)propyl]-2-methoxyphenol
CID 82160848
3-(4-ethoxy-3-methoxyphenyl)-2-(3-fluoro-4-methoxyphenyl)propan-1-amine
CID 83973627
2-(3-fluoro-4-methoxyphenyl)-3-(3-fluorophenyl)propan-1-amine
CID 83973647
2-(3,4-difluorophenyl)-3-(2,5-dimethoxyphenyl)propan-1-amine
CID 83973696
3-(4-chlorophenyl)-2-(3-ethyl-4-methoxyphenyl)propan-1-amine
CID 82139388
3-(3,5-dimethylphenyl)-2-(3-fluoro-4-methoxyphenyl)propan-1-amine
CID 83973653
3-(3-chloro-4-methoxyphenyl)-2-(2-methoxy-4,5-dimethylphenyl)propan-1-amine
CID 83974913
2-(3,4-difluorophenyl)-3-(3-ethoxy-4-propoxyphenyl)propan-1-amine
CID 112538891

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine (CID 83973751) is 3-(3-chloro-4-methoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine is COc1ccc(CC(CN)c2ccc(F)c(F)c2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine?
The InChIKey is KLGDEHCIVWLLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2NO/c1-21-16-5-2-10(7-13(16)17)6-12(9-20)11-3-4-14(18)15(19)8-11/h2-5,7-8,12H,6,9,20H2,1H3.
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine?
3-(3-chloro-4-methoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine has a molecular weight of 311.76 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine is sourced from PubChem (CID 83973751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).