(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol

C11H12F4O — CID 97294441

IUPAC(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol
SMILESCCC[C@H](O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H12F4O/c1-2-3-10(16)7-4-8(11(13,14)15)6-9(12)5-7/h4-6,10,16H,2-3H2,1H3/t10-/m0/s1
InChIKeyYLPOAPDCIXWPRL-JTQLQIEISA-N
MW236.21 g/mol
LogP3.68
Rot. Bonds3

About (1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol

(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol (PubChem CID 97294441) has the molecular formula C11H12F4O and a molecular weight of 236.21 g/mol. Its IUPAC name is (1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol.

Molecular Properties

Compound Name(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol
PubChem CID97294441
Molecular FormulaC11H12F4O
Molecular Weight236.21 g/mol
Exact Mass236.08
IUPAC Name(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol
SMILESCCC[C@H](O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H12F4O/c1-2-3-10(16)7-4-8(11(13,14)15)6-9(12)5-7/h4-6,10,16H,2-3H2,1H3/t10-/m0/s1
InChIKeyYLPOAPDCIXWPRL-JTQLQIEISA-N
XLogP3.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol
CID 97294442
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-1-ol
CID 97294480
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diol
CID 175586599
1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylsulfonylpropan-1-ol
CID 115351041
1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylpropylamino)ethanol
CID 115351272
1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-thiophen-3-ylpropan-1-ol
CID 115351116
1-(3,5-difluorophenyl)hexan-1-ol
CID 62608438
ethyl 2-(ethylamino)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate
CID 115350918
2-cyclopentyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanol
CID 115351165
(1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171268942
ethyl 2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate
CID 115350925
(1R,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-2-ol
CID 131320049

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol?
The IUPAC name of (1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol (CID 97294441) is (1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol.
What is the SMILES notation for (1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol?
The canonical SMILES for (1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol is CCC[C@H](O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of (1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol?
The InChIKey is YLPOAPDCIXWPRL-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12F4O/c1-2-3-10(16)7-4-8(11(13,14)15)6-9(12)5-7/h4-6,10,16H,2-3H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol?
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol has a molecular weight of 236.21 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol is sourced from PubChem (CID 97294441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).