1,1,1-trifluoro-2,4-dimethyl-4-phenylhexan-2-ol

C14H19F3O — CID 173105565

IUPAC1,1,1-trifluoro-2,4-dimethyl-4-phenylhexan-2-ol
SMILESCCC(C)(CC(C)(O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C14H19F3O/c1-4-12(2,11-8-6-5-7-9-11)10-13(3,18)14(15,16)17/h5-9,18H,4,10H2,1-3H3
InChIKeyWKLBSLAQNQRXTC-UHFFFAOYSA-N
MW260.30 g/mol
LogP4.06
Rot. Bonds4

About 1,1,1-trifluoro-2,4-dimethyl-4-phenylhexan-2-ol

1,1,1-trifluoro-2,4-dimethyl-4-phenylhexan-2-ol (PubChem CID 173105565) has the molecular formula C14H19F3O and a molecular weight of 260.30 g/mol. Its IUPAC name is 1,1,1-trifluoro-2,4-dimethyl-4-phenylhexan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2,4-dimethyl-4-phenylhexan-2-ol
PubChem CID173105565
Molecular FormulaC14H19F3O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name1,1,1-trifluoro-2,4-dimethyl-4-phenylhexan-2-ol
SMILESCCC(C)(CC(C)(O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C14H19F3O/c1-4-12(2,11-8-6-5-7-9-11)10-13(3,18)14(15,16)17/h5-9,18H,4,10H2,1-3H3
InChIKeyWKLBSLAQNQRXTC-UHFFFAOYSA-N
XLogP4.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2,4-dimethyl-4-phenylhexan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2,4-dimethyl-4-phenylhexan-2-ol (CID 173105565) is 1,1,1-trifluoro-2,4-dimethyl-4-phenylhexan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2,4-dimethyl-4-phenylhexan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2,4-dimethyl-4-phenylhexan-2-ol is CCC(C)(CC(C)(O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 1,1,1-trifluoro-2,4-dimethyl-4-phenylhexan-2-ol?
The InChIKey is WKLBSLAQNQRXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O/c1-4-12(2,11-8-6-5-7-9-11)10-13(3,18)14(15,16)17/h5-9,18H,4,10H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-2,4-dimethyl-4-phenylhexan-2-ol?
1,1,1-trifluoro-2,4-dimethyl-4-phenylhexan-2-ol has a molecular weight of 260.30 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2,4-dimethyl-4-phenylhexan-2-ol is sourced from PubChem (CID 173105565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).