4-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]butan-1-amine

C12H15ClF3NO — CID 117452182

IUPAC4-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]butan-1-amine
SMILESCOc1c(CCCCN)cc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H15ClF3NO/c1-18-11-8(4-2-3-5-17)6-9(13)7-10(11)12(14,15)16/h6-7H,2-5,17H2,1H3
InChIKeyCMSLIKAXVIFZJL-UHFFFAOYSA-N
MW281.70 g/mol
LogP3.65
Rot. Bonds5

About 4-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]butan-1-amine

4-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]butan-1-amine (PubChem CID 117452182) has the molecular formula C12H15ClF3NO and a molecular weight of 281.70 g/mol. Its IUPAC name is 4-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]butan-1-amine.

Molecular Properties

Compound Name4-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]butan-1-amine
PubChem CID117452182
Molecular FormulaC12H15ClF3NO
Molecular Weight281.70 g/mol
Exact Mass281.08
IUPAC Name4-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]butan-1-amine
SMILESCOc1c(CCCCN)cc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H15ClF3NO/c1-18-11-8(4-2-3-5-17)6-9(13)7-10(11)12(14,15)16/h6-7H,2-5,17H2,1H3
InChIKeyCMSLIKAXVIFZJL-UHFFFAOYSA-N
XLogP3.65
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]butan-1-amine
CID 117396648
5-chloro-1-fluoro-2-methoxy-3-(trifluoromethyl)benzene
CID 171001774
2-(3-aminopropyl)-4-chloro-6-(trifluoromethyl)phenol
CID 117386940
3-[3-chloro-2-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine
CID 117422606
4-(2,5-dichloro-3-methoxyphenyl)butan-1-amine
CID 117372775
4-(3-tert-butyl-2-methoxy-5-methylphenyl)butan-1-amine
CID 95460977
4-(3-chloro-2,4-dimethoxy-5-methylphenyl)butan-1-amine
CID 117398141
4-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]butan-1-amine
CID 117407119
4-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine
CID 117366824
4-(3-fluoro-2-methoxy-5-methylphenyl)butan-1-amine
CID 117301941
3-(3-chloro-5-fluoro-2-methoxyphenyl)propan-1-amine
CID 83887887
3-(5-chloro-3-fluoro-2-methoxyphenyl)propan-1-ol
CID 117311678

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]butan-1-amine?
The IUPAC name of 4-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]butan-1-amine (CID 117452182) is 4-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]butan-1-amine.
What is the SMILES notation for 4-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]butan-1-amine?
The canonical SMILES for 4-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]butan-1-amine is COc1c(CCCCN)cc(Cl)cc1C(F)(F)F.
What is the InChIKey of 4-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]butan-1-amine?
The InChIKey is CMSLIKAXVIFZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO/c1-18-11-8(4-2-3-5-17)6-9(13)7-10(11)12(14,15)16/h6-7H,2-5,17H2,1H3.
What are the key properties of 4-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]butan-1-amine?
4-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]butan-1-amine has a molecular weight of 281.70 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]butan-1-amine is sourced from PubChem (CID 117452182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).