1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)propan-1-amine

C14H17F4NO — CID 107291454

IUPAC1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)propan-1-amine
SMILESNC(CCC1CCCO1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C14H17F4NO/c15-12-8-9(3-5-11(12)14(16,17)18)13(19)6-4-10-2-1-7-20-10/h3,5,8,10,13H,1-2,4,6-7,19H2
InChIKeyKBSLYSDZWKUYOO-UHFFFAOYSA-N
MW291.29 g/mol
LogP3.80
Rot. Bonds4

About 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)propan-1-amine

1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)propan-1-amine (PubChem CID 107291454) has the molecular formula C14H17F4NO and a molecular weight of 291.29 g/mol. Its IUPAC name is 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)propan-1-amine.

Molecular Properties

Compound Name1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)propan-1-amine
PubChem CID107291454
Molecular FormulaC14H17F4NO
Molecular Weight291.29 g/mol
Exact Mass291.12
IUPAC Name1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)propan-1-amine
SMILESNC(CCC1CCCO1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C14H17F4NO/c15-12-8-9(3-5-11(12)14(16,17)18)13(19)6-4-10-2-1-7-20-10/h3,5,8,10,13H,1-2,4,6-7,19H2
InChIKeyKBSLYSDZWKUYOO-UHFFFAOYSA-N
XLogP3.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(oxolan-2-yl)ethanamine
CID 107288743
1-(4-chloro-3-fluorophenyl)-4-(oxolan-2-yl)butan-1-amine
CID 107993675
4-(oxolan-2-yl)-1-(3,4,5-trifluorophenyl)butan-1-amine
CID 65164140
4,4,4-trifluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]butan-1-amine
CID 107289147
1-(3-methylphenyl)-3-(oxolan-2-yl)propan-1-amine
CID 65167390
(1R)-2-cyclopropyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171209483
(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171229067
1-(5-chloro-2-methylphenyl)-3-(oxolan-2-yl)propan-1-amine
CID 104993670
1-(4-tert-butylphenyl)-4-(oxolan-2-yl)butan-1-amine
CID 104993395
(4R)-4-amino-4-[3-fluoro-4-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171209513
1-(4-methylphenyl)-4-(oxolan-2-yl)butan-1-amine
CID 65166872
2-cyclohexylsulfanyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanamine
CID 107288993

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)propan-1-amine?
The IUPAC name of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)propan-1-amine (CID 107291454) is 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)propan-1-amine.
What is the SMILES notation for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)propan-1-amine?
The canonical SMILES for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)propan-1-amine is NC(CCC1CCCO1)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)propan-1-amine?
The InChIKey is KBSLYSDZWKUYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4NO/c15-12-8-9(3-5-11(12)14(16,17)18)13(19)6-4-10-2-1-7-20-10/h3,5,8,10,13H,1-2,4,6-7,19H2.
What are the key properties of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)propan-1-amine?
1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)propan-1-amine has a molecular weight of 291.29 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(oxolan-2-yl)propan-1-amine is sourced from PubChem (CID 107291454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).