4,4,4-trifluoro-3-(2-methylphenyl)butan-1-ol

C11H13F3O — CID 115030499

IUPAC4,4,4-trifluoro-3-(2-methylphenyl)butan-1-ol
SMILESCc1ccccc1C(CCO)C(F)(F)F
InChIInChI=1S/C11H13F3O/c1-8-4-2-3-5-9(8)10(6-7-15)11(12,13)14/h2-5,10,15H,6-7H2,1H3
InChIKeyVMZRVUNVSVQBKY-UHFFFAOYSA-N
MW218.22 g/mol
LogP3.02
Rot. Bonds3

About 4,4,4-trifluoro-3-(2-methylphenyl)butan-1-ol

4,4,4-trifluoro-3-(2-methylphenyl)butan-1-ol (PubChem CID 115030499) has the molecular formula C11H13F3O and a molecular weight of 218.22 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(2-methylphenyl)butan-1-ol.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(2-methylphenyl)butan-1-ol
PubChem CID115030499
Molecular FormulaC11H13F3O
Molecular Weight218.22 g/mol
Exact Mass218.09
IUPAC Name4,4,4-trifluoro-3-(2-methylphenyl)butan-1-ol
SMILESCc1ccccc1C(CCO)C(F)(F)F
InChIInChI=1S/C11H13F3O/c1-8-4-2-3-5-9(8)10(6-7-15)11(12,13)14/h2-5,10,15H,6-7H2,1H3
InChIKeyVMZRVUNVSVQBKY-UHFFFAOYSA-N
XLogP3.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(2-methylphenyl)butan-1-ol?
The IUPAC name of 4,4,4-trifluoro-3-(2-methylphenyl)butan-1-ol (CID 115030499) is 4,4,4-trifluoro-3-(2-methylphenyl)butan-1-ol.
What is the SMILES notation for 4,4,4-trifluoro-3-(2-methylphenyl)butan-1-ol?
The canonical SMILES for 4,4,4-trifluoro-3-(2-methylphenyl)butan-1-ol is Cc1ccccc1C(CCO)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(2-methylphenyl)butan-1-ol?
The InChIKey is VMZRVUNVSVQBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O/c1-8-4-2-3-5-9(8)10(6-7-15)11(12,13)14/h2-5,10,15H,6-7H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-(2-methylphenyl)butan-1-ol?
4,4,4-trifluoro-3-(2-methylphenyl)butan-1-ol has a molecular weight of 218.22 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(2-methylphenyl)butan-1-ol is sourced from PubChem (CID 115030499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).