2,4-Butanediol, 4-phenyl-1,1,1-trifluoro-2-(trifluoromethyl)-

C11H10F6O2 — CID 36952

IUPAC4,4,4-trifluoro-1-phenyl-3-(trifluoromethyl)butane-1,3-diol
SMILESC1=CC=C(C=C1)C(CC(C(F)(F)F)(C(F)(F)F)O)O
InChIInChI=1S/C11H10F6O2/c12-10(13,14)9(19,11(15,16)17)6-8(18)7-4-2-1-3-5-7/h1-5,8,18-19H,6H2
InChIKeyIOXCYVTZRDCFPD-UHFFFAOYSA-N
MW288.19 g/mol
LogP2.90
Rot. Bonds3

About 2,4-Butanediol, 4-phenyl-1,1,1-trifluoro-2-(trifluoromethyl)-

2,4-Butanediol, 4-phenyl-1,1,1-trifluoro-2-(trifluoromethyl)- (PubChem CID 36952) has the molecular formula C11H10F6O2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-phenyl-3-(trifluoromethyl)butane-1,3-diol.

Molecular Properties

Compound Name2,4-Butanediol, 4-phenyl-1,1,1-trifluoro-2-(trifluoromethyl)-
PubChem CID36952
Molecular FormulaC11H10F6O2
Molecular Weight288.19 g/mol
Exact Mass288.06
IUPAC Name4,4,4-trifluoro-1-phenyl-3-(trifluoromethyl)butane-1,3-diol
SMILESC1=CC=C(C=C1)C(CC(C(F)(F)F)(C(F)(F)F)O)O
InChIInChI=1S/C11H10F6O2/c12-10(13,14)9(19,11(15,16)17)6-8(18)7-4-2-1-3-5-7/h1-5,8,18-19H,6H2
InChIKeyIOXCYVTZRDCFPD-UHFFFAOYSA-N
XLogP2.90
TPSA40.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity279

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-Phenylethanol
CID 7409
1-Phenyl-1-propanol
CID 7147
Fenipentol
CID 3338
Benzhydrol
CID 7037
1-Phenyl-1,2-ethanediol
CID 7149
p,alpha-DIMETHYLBENZYL ALCOHOL
CID 10817
1-Phenylethanol, (S)-
CID 443135
1-Phenylethanol, (R)-
CID 637516
(R,R)-Hydrobenzoin
CID 853019
Hydrobenzoin
CID 95447
2,3-Difluorobenzyl Alcohol
CID 447153
2,4-Difluorobenzyl alcohol
CID 91867

Frequently Asked Questions

What is the IUPAC name of 2,4-Butanediol, 4-phenyl-1,1,1-trifluoro-2-(trifluoromethyl)-?
The IUPAC name of 2,4-Butanediol, 4-phenyl-1,1,1-trifluoro-2-(trifluoromethyl)- (CID 36952) is 4,4,4-trifluoro-1-phenyl-3-(trifluoromethyl)butane-1,3-diol.
What is the SMILES notation for 2,4-Butanediol, 4-phenyl-1,1,1-trifluoro-2-(trifluoromethyl)-?
The canonical SMILES for 2,4-Butanediol, 4-phenyl-1,1,1-trifluoro-2-(trifluoromethyl)- is C1=CC=C(C=C1)C(CC(C(F)(F)F)(C(F)(F)F)O)O.
What is the InChIKey of 2,4-Butanediol, 4-phenyl-1,1,1-trifluoro-2-(trifluoromethyl)-?
The InChIKey is IOXCYVTZRDCFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6O2/c12-10(13,14)9(19,11(15,16)17)6-8(18)7-4-2-1-3-5-7/h1-5,8,18-19H,6H2.
What are the key properties of 2,4-Butanediol, 4-phenyl-1,1,1-trifluoro-2-(trifluoromethyl)-?
2,4-Butanediol, 4-phenyl-1,1,1-trifluoro-2-(trifluoromethyl)- has a molecular weight of 288.19 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-Butanediol, 4-phenyl-1,1,1-trifluoro-2-(trifluoromethyl)- is sourced from PubChem (CID 36952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).