1-[3-fluoro-4-(trifluoromethoxy)phenyl]butan-2-amine

C11H13F4NO — CID 170889505

IUPAC1-[3-fluoro-4-(trifluoromethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C11H13F4NO/c1-2-8(16)5-7-3-4-10(9(12)6-7)17-11(13,14)15/h3-4,6,8H,2,5,16H2,1H3
InChIKeyGQZUYNSNQGLWNL-UHFFFAOYSA-N
MW251.22 g/mol
LogP3.00
Rot. Bonds4

About 1-[3-fluoro-4-(trifluoromethoxy)phenyl]butan-2-amine

1-[3-fluoro-4-(trifluoromethoxy)phenyl]butan-2-amine (PubChem CID 170889505) has the molecular formula C11H13F4NO and a molecular weight of 251.22 g/mol. Its IUPAC name is 1-[3-fluoro-4-(trifluoromethoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-fluoro-4-(trifluoromethoxy)phenyl]butan-2-amine
PubChem CID170889505
Molecular FormulaC11H13F4NO
Molecular Weight251.22 g/mol
Exact Mass251.09
IUPAC Name1-[3-fluoro-4-(trifluoromethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C11H13F4NO/c1-2-8(16)5-7-3-4-10(9(12)6-7)17-11(13,14)15/h3-4,6,8H,2,5,16H2,1H3
InChIKeyGQZUYNSNQGLWNL-UHFFFAOYSA-N
XLogP3.00
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride
CID 170893673
1-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]butan-2-amine
CID 107693284
3-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropan-1-ol
CID 138985656
1-(3-fluoro-4-phenylmethoxyphenyl)butan-2-amine
CID 107693258
1-[4-[(E)-but-2-enoxy]-3-fluorophenyl]butan-2-amine
CID 107693440
1-(4-tert-butylsulfanyl-3-fluorophenyl)butan-2-amine
CID 55237979
1-[4-(2-bromo-4-fluorophenoxy)-3-fluorophenyl]butan-2-amine
CID 63816803
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylbutan-1-amine
CID 171227924
1-[4-(2-chloro-4-methylphenoxy)-3-fluorophenyl]butan-2-amine
CID 63803843
1-[4-fluoro-3-(trifluoromethoxy)phenyl]propan-2-amine
CID 170891288
1-[4-ethoxy-3-(trifluoromethyl)phenyl]butan-2-amine;hydrochloride
CID 170890489
1-[4-(2,4-difluorophenoxy)-3-methylphenyl]butan-2-amine
CID 63817149

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]butan-2-amine (CID 170889505) is 1-[3-fluoro-4-(trifluoromethoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-fluoro-4-(trifluoromethoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[3-fluoro-4-(trifluoromethoxy)phenyl]butan-2-amine is CCC(N)Cc1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]butan-2-amine?
The InChIKey is GQZUYNSNQGLWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4NO/c1-2-8(16)5-7-3-4-10(9(12)6-7)17-11(13,14)15/h3-4,6,8H,2,5,16H2,1H3.
What are the key properties of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]butan-2-amine?
1-[3-fluoro-4-(trifluoromethoxy)phenyl]butan-2-amine has a molecular weight of 251.22 g/mol, XLogP of 3.00, 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-(trifluoromethoxy)phenyl]butan-2-amine is sourced from PubChem (CID 170889505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).