1,1,4-trifluorobutan-2-ol

C4H7F3O — CID 23506077

IUPAC1,1,4-trifluorobutan-2-ol
SMILESOC(CCF)C(F)F
InChIInChI=1S/C4H7F3O/c5-2-1-3(8)4(6)7/h3-4,8H,1-2H2
InChIKeyCZTBQMIHAIRSFR-UHFFFAOYSA-N
MW128.09 g/mol
LogP0.97
Rot. Bonds3

About 1,1,4-trifluorobutan-2-ol

1,1,4-trifluorobutan-2-ol (PubChem CID 23506077) has the molecular formula C4H7F3O and a molecular weight of 128.09 g/mol. Its IUPAC name is 1,1,4-trifluorobutan-2-ol.

Molecular Properties

Compound Name1,1,4-trifluorobutan-2-ol
PubChem CID23506077
Molecular FormulaC4H7F3O
Molecular Weight128.09 g/mol
Exact Mass128.04
IUPAC Name1,1,4-trifluorobutan-2-ol
SMILESOC(CCF)C(F)F
InChIInChI=1S/C4H7F3O/c5-2-1-3(8)4(6)7/h3-4,8H,1-2H2
InChIKeyCZTBQMIHAIRSFR-UHFFFAOYSA-N
XLogP0.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.09
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-Difluoro-2-propanol
CID 67985
4,4,4-Trifluorobutan-1-ol
CID 136307
3,3,4,4-Tetrafluoro-2-butanol, tech.
CID 28533
1,1,1-Trifluoro-2-propanol
CID 9774
3,3,3-Trifluoro-1-propanol
CID 137512
3,3,4,4,4-Pentafluorobutan-2-ol
CID 78991
1,1,1,3,3,4,4,4-Octafluoro-2-butanol
CID 4407544
3,3-Difluoropropan-1-ol
CID 17775566
(2S)-1,1,1-Trifluoropropan-2-ol
CID 6999971
2-Butanol, 4,4-difluoro-
CID 46412
4,4,4-Trifluoro-1,3-butanediol
CID 5231717
1,1,1-Trifluorobutan-2-ol
CID 11332471

Frequently Asked Questions

What is the IUPAC name of 1,1,4-trifluorobutan-2-ol?
The IUPAC name of 1,1,4-trifluorobutan-2-ol (CID 23506077) is 1,1,4-trifluorobutan-2-ol.
What is the SMILES notation for 1,1,4-trifluorobutan-2-ol?
The canonical SMILES for 1,1,4-trifluorobutan-2-ol is OC(CCF)C(F)F.
What is the InChIKey of 1,1,4-trifluorobutan-2-ol?
The InChIKey is CZTBQMIHAIRSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3O/c5-2-1-3(8)4(6)7/h3-4,8H,1-2H2.
What are the key properties of 1,1,4-trifluorobutan-2-ol?
1,1,4-trifluorobutan-2-ol has a molecular weight of 128.09 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-trifluorobutan-2-ol is sourced from PubChem (CID 23506077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).