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

C13H18F3NO — CID 117407119

IUPAC4-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]butan-1-amine
SMILESCOc1c(F)cc(C(C)(F)F)cc1CCCCN
InChIInChI=1S/C13H18F3NO/c1-13(15,16)10-7-9(5-3-4-6-17)12(18-2)11(14)8-10/h7-8H,3-6,17H2,1-2H3
InChIKeyZFAOYIRLNPIJEF-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.23
Rot. Bonds6

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

4-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]butan-1-amine (PubChem CID 117407119) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 4-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]butan-1-amine.

Molecular Properties

Compound Name4-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]butan-1-amine
PubChem CID117407119
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name4-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]butan-1-amine
SMILESCOc1c(F)cc(C(C)(F)F)cc1CCCCN
InChIInChI=1S/C13H18F3NO/c1-13(15,16)10-7-9(5-3-4-6-17)12(18-2)11(14)8-10/h7-8H,3-6,17H2,1-2H3
InChIKeyZFAOYIRLNPIJEF-UHFFFAOYSA-N
XLogP3.23
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.23
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

[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]methanol
CID 84685355
4-(3-fluoro-2-methoxy-5-methylphenyl)butan-1-amine
CID 117301941
1-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-N-methylmethanamine
CID 84696551
4-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]butan-1-amine
CID 117396648
4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butan-1-amine
CID 117359967
4-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]butan-1-amine
CID 117365180
5-(1,1-difluoroethyl)-1-fluoro-3-(isocyanatomethyl)-2-methoxybenzene
CID 117364180
3-[3-bromo-2-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine
CID 117496679
3-[3-chloro-2-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine
CID 117422606
4-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]butan-1-amine
CID 117452182
4-(3-tert-butyl-2-methoxy-5-methylphenyl)butan-1-amine
CID 95460977
4-[2-methoxy-5-methylsulfanyl-3-(trifluoromethoxy)phenyl]butan-1-amine
CID 123569878

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]butan-1-amine?
The IUPAC name of 4-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]butan-1-amine (CID 117407119) is 4-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]butan-1-amine.
What is the SMILES notation for 4-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]butan-1-amine?
The canonical SMILES for 4-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]butan-1-amine is COc1c(F)cc(C(C)(F)F)cc1CCCCN.
What is the InChIKey of 4-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]butan-1-amine?
The InChIKey is ZFAOYIRLNPIJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-13(15,16)10-7-9(5-3-4-6-17)12(18-2)11(14)8-10/h7-8H,3-6,17H2,1-2H3.
What are the key properties of 4-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]butan-1-amine?
4-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]butan-1-amine has a molecular weight of 261.29 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]butan-1-amine is sourced from PubChem (CID 117407119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).