4-ethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylbutan-1-amine

C14H19F4NO — CID 107291657

IUPAC4-ethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylbutan-1-amine
SMILESCCOCCCC(NC)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C14H19F4NO/c1-3-20-8-4-5-13(19-2)10-6-7-11(12(15)9-10)14(16,17)18/h6-7,9,13,19H,3-5,8H2,1-2H3
InChIKeyVKYFDEFXDZPNCI-UHFFFAOYSA-N
MW293.30 g/mol
LogP3.92
Rot. Bonds7

About 4-ethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylbutan-1-amine

4-ethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylbutan-1-amine (PubChem CID 107291657) has the molecular formula C14H19F4NO and a molecular weight of 293.30 g/mol. Its IUPAC name is 4-ethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-ethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylbutan-1-amine
PubChem CID107291657
Molecular FormulaC14H19F4NO
Molecular Weight293.30 g/mol
Exact Mass293.14
IUPAC Name4-ethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylbutan-1-amine
SMILESCCOCCCC(NC)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C14H19F4NO/c1-3-20-8-4-5-13(19-2)10-6-7-11(12(15)9-10)14(16,17)18/h6-7,9,13,19H,3-5,8H2,1-2H3
InChIKeyVKYFDEFXDZPNCI-UHFFFAOYSA-N
XLogP3.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 53.92
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

2,2-diethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylethanamine
CID 107289129
2-cyclopentylsulfanyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylethanamine
CID 107288991
2-ethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylpentan-1-amine
CID 107289370
3-ethoxy-N-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 112688216
1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methoxy-N,2-dimethylbutan-1-amine
CID 107289412
4-ethoxy-N-ethyl-1-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 105141419
1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-ol
CID 107292089
4-ethoxy-1-(5-fluoro-2-methylphenyl)-N-methylbutan-1-amine
CID 105142408
1-[3-fluoro-4-(trifluoromethyl)phenyl]pentan-1-ol
CID 107287355
4-ethoxy-N-ethyl-1-(3-fluorophenyl)butan-1-amine
CID 105092697
4-ethoxy-N-propyl-1-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 105141501
1-(5-chloro-2-methoxyphenyl)-4-ethoxy-N-methylbutan-1-amine
CID 105140939

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylbutan-1-amine?
The IUPAC name of 4-ethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylbutan-1-amine (CID 107291657) is 4-ethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylbutan-1-amine.
What is the SMILES notation for 4-ethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylbutan-1-amine?
The canonical SMILES for 4-ethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylbutan-1-amine is CCOCCCC(NC)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 4-ethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylbutan-1-amine?
The InChIKey is VKYFDEFXDZPNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F4NO/c1-3-20-8-4-5-13(19-2)10-6-7-11(12(15)9-10)14(16,17)18/h6-7,9,13,19H,3-5,8H2,1-2H3.
What are the key properties of 4-ethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylbutan-1-amine?
4-ethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylbutan-1-amine has a molecular weight of 293.30 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylbutan-1-amine is sourced from PubChem (CID 107291657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).