4-(3-chloro-2,5-difluoro-6-methoxyphenyl)butan-1-amine

C11H14ClF2NO — CID 117377898

IUPAC4-(3-chloro-2,5-difluoro-6-methoxyphenyl)butan-1-amine
SMILESCOc1c(F)cc(Cl)c(F)c1CCCCN
InChIInChI=1S/C11H14ClF2NO/c1-16-11-7(4-2-3-5-15)10(14)8(12)6-9(11)13/h6H,2-5,15H2,1H3
InChIKeyODWWEAIXKWMZBH-UHFFFAOYSA-N
MW249.69 g/mol
LogP2.91
Rot. Bonds5

About 4-(3-chloro-2,5-difluoro-6-methoxyphenyl)butan-1-amine

4-(3-chloro-2,5-difluoro-6-methoxyphenyl)butan-1-amine (PubChem CID 117377898) has the molecular formula C11H14ClF2NO and a molecular weight of 249.69 g/mol. Its IUPAC name is 4-(3-chloro-2,5-difluoro-6-methoxyphenyl)butan-1-amine.

Molecular Properties

Compound Name4-(3-chloro-2,5-difluoro-6-methoxyphenyl)butan-1-amine
PubChem CID117377898
Molecular FormulaC11H14ClF2NO
Molecular Weight249.69 g/mol
Exact Mass249.07
IUPAC Name4-(3-chloro-2,5-difluoro-6-methoxyphenyl)butan-1-amine
SMILESCOc1c(F)cc(Cl)c(F)c1CCCCN
InChIInChI=1S/C11H14ClF2NO/c1-16-11-7(4-2-3-5-15)10(14)8(12)6-9(11)13/h6H,2-5,15H2,1H3
InChIKeyODWWEAIXKWMZBH-UHFFFAOYSA-N
XLogP2.91
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.69
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(5-chloro-2,3-difluoro-6-methoxyphenyl)butan-1-amine
CID 117377894
3-(3-chloro-2,5-difluoro-6-methoxyphenyl)propan-1-ol
CID 117345741
3-(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)propan-1-amine
CID 117335626
2-(3,5-difluoro-2,6-dimethoxyphenyl)ethanamine
CID 117309017
4-(6-chloro-3-methoxy-2,4-dimethylphenyl)butan-1-amine
CID 117356666
3-(2-fluoro-3,5,6-trimethoxyphenyl)propan-1-amine
CID 117359859
4-(3-fluoro-2-methoxy-5-methylphenyl)butan-1-amine
CID 117301941
3-(3-chloro-2-fluoro-5,6-dimethylphenyl)propan-1-amine
CID 117307547
3-(3,6-difluoro-2-methoxyphenyl)propan-1-amine
CID 117290010
3-(4-chloro-2,3-dimethoxy-6-methylphenyl)propan-1-amine
CID 117361457
4-(6-fluoro-2-methoxy-3-methylphenyl)butan-1-amine
CID 117301936
2-(4-aminobutyl)-6-chloro-3,4-difluorophenol
CID 117343886

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2,5-difluoro-6-methoxyphenyl)butan-1-amine?
The IUPAC name of 4-(3-chloro-2,5-difluoro-6-methoxyphenyl)butan-1-amine (CID 117377898) is 4-(3-chloro-2,5-difluoro-6-methoxyphenyl)butan-1-amine.
What is the SMILES notation for 4-(3-chloro-2,5-difluoro-6-methoxyphenyl)butan-1-amine?
The canonical SMILES for 4-(3-chloro-2,5-difluoro-6-methoxyphenyl)butan-1-amine is COc1c(F)cc(Cl)c(F)c1CCCCN.
What is the InChIKey of 4-(3-chloro-2,5-difluoro-6-methoxyphenyl)butan-1-amine?
The InChIKey is ODWWEAIXKWMZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF2NO/c1-16-11-7(4-2-3-5-15)10(14)8(12)6-9(11)13/h6H,2-5,15H2,1H3.
What are the key properties of 4-(3-chloro-2,5-difluoro-6-methoxyphenyl)butan-1-amine?
4-(3-chloro-2,5-difluoro-6-methoxyphenyl)butan-1-amine has a molecular weight of 249.69 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2,5-difluoro-6-methoxyphenyl)butan-1-amine is sourced from PubChem (CID 117377898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).