(2S)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]butan-2-ol

C11H11F6NO — CID 1477628

IUPAC(2S)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]butan-2-ol
SMILESO[C@@H](CCNc1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C11H11F6NO/c12-10(13,14)7-2-1-3-8(6-7)18-5-4-9(19)11(15,16)17/h1-3,6,9,18-19H,4-5H2/t9-/m0/s1
InChIKeyDIXQZNUQWAYUBA-VIFPVBQESA-N
MW287.20 g/mol
LogP3.43
Rot. Bonds4

About (2S)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]butan-2-ol

(2S)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]butan-2-ol (PubChem CID 1477628) has the molecular formula C11H11F6NO and a molecular weight of 287.20 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]butan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]butan-2-ol
PubChem CID1477628
Molecular FormulaC11H11F6NO
Molecular Weight287.20 g/mol
Exact Mass287.07
IUPAC Name(2S)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]butan-2-ol
SMILESO[C@@H](CCNc1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C11H11F6NO/c12-10(13,14)7-2-1-3-8(6-7)18-5-4-9(19)11(15,16)17/h1-3,6,9,18-19H,4-5H2/t9-/m0/s1
InChIKeyDIXQZNUQWAYUBA-VIFPVBQESA-N
XLogP3.43
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-octyl-3-(trifluoromethyl)aniline
CID 43129188
N-heptyl-3-(trifluoromethyl)aniline
CID 4711840
N-(4-fluorophenyl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 54806053
N'-[3-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 94261042
3-[3-(trifluoromethyl)anilino]propane-1-sulfonic acid
CID 134094897
methyl 3-[3-(trifluoromethyl)anilino]propanoate
CID 43365338
1-(3-bromophenyl)-2-[3-(trifluoromethyl)anilino]ethanol
CID 60897660
3,3,3-trifluoro-N'-hydroxy-2-[[3-(trifluoromethyl)anilino]methyl]propanimidamide
CID 103369501
N-(4-methylpentyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 56546511
N-butyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 54807366
N'-(2,3-dimethylphenyl)-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 54809449
N-hept-6-enyl-3-(trifluoromethyl)aniline
CID 107006422

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]butan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]butan-2-ol (CID 1477628) is (2S)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]butan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]butan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]butan-2-ol is O[C@@H](CCNc1cccc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]butan-2-ol?
The InChIKey is DIXQZNUQWAYUBA-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11F6NO/c12-10(13,14)7-2-1-3-8(6-7)18-5-4-9(19)11(15,16)17/h1-3,6,9,18-19H,4-5H2/t9-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]butan-2-ol?
(2S)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]butan-2-ol has a molecular weight of 287.20 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]butan-2-ol is sourced from PubChem (CID 1477628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).