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

C13H17F4NO — CID 107291749

IUPAC1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methoxypentan-1-amine
SMILESCOC(C)CCC(N)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C13H17F4NO/c1-8(19-2)3-6-12(18)9-4-5-10(11(14)7-9)13(15,16)17/h4-5,7-8,12H,3,6,18H2,1-2H3
InChIKeyPVRXCOWRXJYDFM-UHFFFAOYSA-N
MW279.28 g/mol
LogP3.66
Rot. Bonds5

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

1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methoxypentan-1-amine (PubChem CID 107291749) has the molecular formula C13H17F4NO and a molecular weight of 279.28 g/mol. Its IUPAC name is 1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methoxypentan-1-amine.

Molecular Properties

Compound Name1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methoxypentan-1-amine
PubChem CID107291749
Molecular FormulaC13H17F4NO
Molecular Weight279.28 g/mol
Exact Mass279.12
IUPAC Name1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methoxypentan-1-amine
SMILESCOC(C)CCC(N)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C13H17F4NO/c1-8(19-2)3-6-12(18)9-4-5-10(11(14)7-9)13(15,16)17/h4-5,7-8,12H,3,6,18H2,1-2H3
InChIKeyPVRXCOWRXJYDFM-UHFFFAOYSA-N
XLogP3.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methoxyethanamine
CID 118021265
4,4,4-trifluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]butan-1-amine
CID 107289147
(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171229067
(4R)-4-amino-4-[3-fluoro-4-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171209513
(1R)-3,3,3-trifluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]propan-1-amine
CID 171209484
1-(3-fluorophenyl)-4-methoxypentan-1-amine
CID 105092989
1-(3,4-dimethylphenyl)-4-methoxypentan-1-amine
CID 105140365
(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171222184
1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methoxy-N-propylbutan-1-amine
CID 107289310
4-butan-2-yl-2-fluoro-1-(trifluoromethyl)benzene
CID 90930797
1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine
CID 77277521
(1R)-2-cyclopropyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171209483

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methoxypentan-1-amine?
The IUPAC name of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methoxypentan-1-amine (CID 107291749) is 1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methoxypentan-1-amine.
What is the SMILES notation for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methoxypentan-1-amine?
The canonical SMILES for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methoxypentan-1-amine is COC(C)CCC(N)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methoxypentan-1-amine?
The InChIKey is PVRXCOWRXJYDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4NO/c1-8(19-2)3-6-12(18)9-4-5-10(11(14)7-9)13(15,16)17/h4-5,7-8,12H,3,6,18H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methoxypentan-1-amine?
1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methoxypentan-1-amine has a molecular weight of 279.28 g/mol, XLogP of 3.66, 5 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]-4-methoxypentan-1-amine is sourced from PubChem (CID 107291749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).