(2S)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol

C10H7F3O — CID 101470069

IUPAC(2S)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol
SMILESO[C@@H](C#Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H7F3O/c11-10(12,13)9(14)7-6-8-4-2-1-3-5-8/h1-5,9,14H/t9-/m0/s1
InChIKeyPISHZENUSKYJSY-VIFPVBQESA-N
MW200.16 g/mol
LogP1.96
Rot. Bonds

About (2S)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol

(2S)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol (PubChem CID 101470069) has the molecular formula C10H7F3O and a molecular weight of 200.16 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol
PubChem CID101470069
Molecular FormulaC10H7F3O
Molecular Weight200.16 g/mol
Exact Mass200.04
IUPAC Name(2S)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol
SMILESO[C@@H](C#Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H7F3O/c11-10(12,13)9(14)7-6-8-4-2-1-3-5-8/h1-5,9,14H/t9-/m0/s1
InChIKeyPISHZENUSKYJSY-VIFPVBQESA-N
XLogP1.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,1,1-Trifluoro-4-phenyl-but-3-yn-2-one
CID 11127227
1,5-Diphenyl-1,4-pentadiyn-3-OL
CID 568438
3-Phenyl-2-propyn-1-ol
CID 123115
1-Phenyl-4-methyl-1-pentyn-3-ol
CID 138800
4-Phenylbut-3-yn-1-ol
CID 575462
4-Phenyl-3-butyn-2-ol
CID 582962
1-Phenyl-1-pentyn-3-ol
CID 11789508
7-Phenyl-2,4,6-heptatriyn-1-ol
CID 3085176
1-(3,4-Difluorophenyl)oct-1-yn-3-ol
CID 146003095
1-(3,4-Difluorophenyl)hept-1-yn-3-ol
CID 146003105
(3S)-1-(3,4-difluorophenyl)oct-1-yn-3-ol
CID 156014508
1-(3,4-Difluorophenyl)hex-1-yn-3-ol
CID 156015115

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol (CID 101470069) is (2S)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol is O[C@@H](C#Cc1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol?
The InChIKey is PISHZENUSKYJSY-VIFPVBQESA-N. The full InChI is InChI=1S/C10H7F3O/c11-10(12,13)9(14)7-6-8-4-2-1-3-5-8/h1-5,9,14H/t9-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol?
(2S)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol has a molecular weight of 200.16 g/mol, XLogP of 1.96, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol is sourced from PubChem (CID 101470069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).