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

C13H17F4N — CID 107290177

IUPAC3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
SMILESCCCNCCCc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C13H17F4N/c1-2-7-18-8-3-4-10-5-6-11(12(14)9-10)13(15,16)17/h5-6,9,18H,2-4,7-8H2,1H3
InChIKeyYKLFOULHQLYHOT-UHFFFAOYSA-N
MW263.28 g/mol
LogP3.78
Rot. Bonds6

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

3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-propylpropan-1-amine (PubChem CID 107290177) has the molecular formula C13H17F4N and a molecular weight of 263.28 g/mol. Its IUPAC name is 3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
PubChem CID107290177
Molecular FormulaC13H17F4N
Molecular Weight263.28 g/mol
Exact Mass263.13
IUPAC Name3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
SMILESCCCNCCCc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C13H17F4N/c1-2-7-18-8-3-4-10-5-6-11(12(14)9-10)13(15,16)17/h5-6,9,18H,2-4,7-8H2,1H3
InChIKeyYKLFOULHQLYHOT-UHFFFAOYSA-N
XLogP3.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 53.78
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-(4-chloro-3-fluorophenyl)-N-propylpropan-1-amine
CID 107886749
N-propyl-3-(4-propylphenyl)propan-1-amine
CID 64503973
3-(3,5-difluorophenyl)-N-propylpropan-1-amine
CID 64504664
N-propyl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 62528830
3-(4-tert-butylphenyl)-N-propylpropan-1-amine
CID 62528827
2-fluoro-4-[2-(propylamino)ethyl]phenol
CID 107693740
6-(4-fluorophenyl)-N-propylhexan-1-amine
CID 65308488
5-(4-fluorophenyl)-N-propylpentan-1-amine
CID 65300450
ethane;1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 142344458
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656617
3-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-N-propylbutan-1-amine
CID 107290731
N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 107288905

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-propylpropan-1-amine?
The IUPAC name of 3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-propylpropan-1-amine (CID 107290177) is 3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-propylpropan-1-amine.
What is the SMILES notation for 3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-propylpropan-1-amine?
The canonical SMILES for 3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-propylpropan-1-amine is CCCNCCCc1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-propylpropan-1-amine?
The InChIKey is YKLFOULHQLYHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4N/c1-2-7-18-8-3-4-10-5-6-11(12(14)9-10)13(15,16)17/h5-6,9,18H,2-4,7-8H2,1H3.
What are the key properties of 3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-propylpropan-1-amine?
3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-propylpropan-1-amine has a molecular weight of 263.28 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-propylpropan-1-amine is sourced from PubChem (CID 107290177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).