(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]butan-1-amine

C11H13F4NO — CID 171235861

IUPAC(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]butan-1-amine
SMILESCCC[C@H](N)c1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C11H13F4NO/c1-2-3-10(16)8-6-7(4-5-9(8)12)17-11(13,14)15/h4-6,10H,2-3,16H2,1H3/t10-/m0/s1
InChIKeyWMSQVQJBBFNVIL-JTQLQIEISA-N
MW251.22 g/mol
LogP3.52
Rot. Bonds4

About (1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]butan-1-amine

(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]butan-1-amine (PubChem CID 171235861) has the molecular formula C11H13F4NO and a molecular weight of 251.22 g/mol. Its IUPAC name is (1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]butan-1-amine.

Molecular Properties

Compound Name(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]butan-1-amine
PubChem CID171235861
Molecular FormulaC11H13F4NO
Molecular Weight251.22 g/mol
Exact Mass251.09
IUPAC Name(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]butan-1-amine
SMILESCCC[C@H](N)c1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C11H13F4NO/c1-2-3-10(16)8-6-7(4-5-9(8)12)17-11(13,14)15/h4-6,10H,2-3,16H2,1H3/t10-/m0/s1
InChIKeyWMSQVQJBBFNVIL-JTQLQIEISA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,3-diamine
CID 171216217
(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-methylpentan-1-amine
CID 171216263
(1R)-3,3,3-trifluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-amine
CID 171216239
1-(2-fluoro-5-propoxyphenyl)butan-1-amine
CID 83988799
1-[2-fluoro-5-(2-methylpropoxy)phenyl]butan-1-amine
CID 83988832
(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride
CID 171216230
(1S)-2,2,2-trifluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine
CID 171251766
(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171251779
(1S)-2,2-difluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171251769
(1S)-1-(2-fluoro-5-methoxyphenyl)hexan-1-amine
CID 171229236
(1R)-1-(2-fluoro-5-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171209636
(1S,2R)-1-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 171271754

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]butan-1-amine?
The IUPAC name of (1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]butan-1-amine (CID 171235861) is (1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]butan-1-amine.
What is the SMILES notation for (1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]butan-1-amine?
The canonical SMILES for (1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]butan-1-amine is CCC[C@H](N)c1cc(OC(F)(F)F)ccc1F.
What is the InChIKey of (1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]butan-1-amine?
The InChIKey is WMSQVQJBBFNVIL-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13F4NO/c1-2-3-10(16)8-6-7(4-5-9(8)12)17-11(13,14)15/h4-6,10H,2-3,16H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]butan-1-amine?
(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]butan-1-amine has a molecular weight of 251.22 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]butan-1-amine is sourced from PubChem (CID 171235861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).