N-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine

C13H17F4N — CID 107290717

IUPACN-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine
SMILESCCNCCC(C)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H17F4N/c1-3-18-7-6-9(2)10-4-5-12(14)11(8-10)13(15,16)17/h4-5,8-9,18H,3,6-7H2,1-2H3
InChIKeyKMIKFLWOYSGCML-UHFFFAOYSA-N
MW263.28 g/mol
LogP3.95
Rot. Bonds5

About N-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine

N-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine (PubChem CID 107290717) has the molecular formula C13H17F4N and a molecular weight of 263.28 g/mol. Its IUPAC name is N-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine
PubChem CID107290717
Molecular FormulaC13H17F4N
Molecular Weight263.28 g/mol
Exact Mass263.13
IUPAC NameN-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine
SMILESCCNCCC(C)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H17F4N/c1-3-18-7-6-9(2)10-4-5-12(14)11(8-10)13(15,16)17/h4-5,8-9,18H,3,6-7H2,1-2H3
InChIKeyKMIKFLWOYSGCML-UHFFFAOYSA-N
XLogP3.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-propan-2-ylbutan-1-amine
CID 107290720
N-ethyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 81018899
2-fluoro-5-[2-[4-fluoro-3-(trifluoromethyl)phenyl]propyl]-1-propan-2-yl-3-(trifluoromethyl)benzene
CID 126710002
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methyl-N-propylpentan-1-amine
CID 107291848
N-ethyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine
CID 115854344
3-(4-fluoro-3-methylphenyl)-N-propylbutan-1-amine
CID 81018563
1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine
CID 77277521
1-fluoro-4-[(2R)-3-methylbutan-2-yl]-2-(trifluoromethyl)benzene
CID 71056767
[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylbutyl]hydrazine
CID 105325763
(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171267517
(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171222184
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylsulfanyl-N-propylpropan-1-amine
CID 107291810

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine?
The IUPAC name of N-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine (CID 107290717) is N-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine.
What is the SMILES notation for N-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine?
The canonical SMILES for N-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine is CCNCCC(C)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine?
The InChIKey is KMIKFLWOYSGCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4N/c1-3-18-7-6-9(2)10-4-5-12(14)11(8-10)13(15,16)17/h4-5,8-9,18H,3,6-7H2,1-2H3.
What are the key properties of N-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine?
N-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine has a molecular weight of 263.28 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine is sourced from PubChem (CID 107290717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).