4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butan-1-amine

C13H19F2NO — CID 117359967

IUPAC4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butan-1-amine
SMILESCOc1c(F)cc(C(C)F)cc1CCCCN
InChIInChI=1S/C13H19F2NO/c1-9(14)11-7-10(5-3-4-6-16)13(17-2)12(15)8-11/h7-9H,3-6,16H2,1-2H3
InChIKeySOBOVIPPHJPUDJ-UHFFFAOYSA-N
MW243.30 g/mol
LogP3.15
Rot. Bonds6

About 4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butan-1-amine

4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butan-1-amine (PubChem CID 117359967) has the molecular formula C13H19F2NO and a molecular weight of 243.30 g/mol. Its IUPAC name is 4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butan-1-amine.

Molecular Properties

Compound Name4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butan-1-amine
PubChem CID117359967
Molecular FormulaC13H19F2NO
Molecular Weight243.30 g/mol
Exact Mass243.14
IUPAC Name4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butan-1-amine
SMILESCOc1c(F)cc(C(C)F)cc1CCCCN
InChIInChI=1S/C13H19F2NO/c1-9(14)11-7-10(5-3-4-6-16)13(17-2)12(15)8-11/h7-9H,3-6,16H2,1-2H3
InChIKeySOBOVIPPHJPUDJ-UHFFFAOYSA-N
XLogP3.15
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 53.15
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-[2,3-difluoro-5-(1-fluoroethyl)phenyl]butan-1-amine
CID 117334201
3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanal
CID 117328595
4-(3-fluoro-2-methoxy-5-methylphenyl)butan-1-amine
CID 117301941
3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanoic acid
CID 117362075
4-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]butan-1-amine
CID 117407119
1-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]ethanamine
CID 84680949
1-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]ethanol
CID 84681646
4-(2-methoxy-3,5-dimethylphenyl)butan-1-amine
CID 82255348
3-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-amine
CID 84681019
4-[2-methoxy-5-methylsulfanyl-3-(trifluoromethoxy)phenyl]butan-1-amine
CID 123569878
4-(3-tert-butyl-2-methoxy-5-methylphenyl)butan-1-amine
CID 95460977
2-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]-2-methylpropan-1-ol
CID 117362497

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butan-1-amine?
The IUPAC name of 4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butan-1-amine (CID 117359967) is 4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butan-1-amine.
What is the SMILES notation for 4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butan-1-amine?
The canonical SMILES for 4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butan-1-amine is COc1c(F)cc(C(C)F)cc1CCCCN.
What is the InChIKey of 4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butan-1-amine?
The InChIKey is SOBOVIPPHJPUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO/c1-9(14)11-7-10(5-3-4-6-16)13(17-2)12(15)8-11/h7-9H,3-6,16H2,1-2H3.
What are the key properties of 4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butan-1-amine?
4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butan-1-amine has a molecular weight of 243.30 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butan-1-amine is sourced from PubChem (CID 117359967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).