4,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-ol

C17H25F3O — CID 115791046

IUPAC4,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-ol
SMILESCC(CC(O)Cc1ccc(C(F)(F)F)cc1)CC(C)(C)C
InChIInChI=1S/C17H25F3O/c1-12(11-16(2,3)4)9-15(21)10-13-5-7-14(8-6-13)17(18,19)20/h5-8,12,15,21H,9-11H2,1-4H3
InChIKeyNBPHQBCJBSJIPR-UHFFFAOYSA-N
MW302.38 g/mol
LogP5.07
Rot. Bonds5

About 4,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-ol

4,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-ol (PubChem CID 115791046) has the molecular formula C17H25F3O and a molecular weight of 302.38 g/mol. Its IUPAC name is 4,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-ol.

Molecular Properties

Compound Name4,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-ol
PubChem CID115791046
Molecular FormulaC17H25F3O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name4,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-ol
SMILESCC(CC(O)Cc1ccc(C(F)(F)F)cc1)CC(C)(C)C
InChIInChI=1S/C17H25F3O/c1-12(11-16(2,3)4)9-15(21)10-13-5-7-14(8-6-13)17(18,19)20/h5-8,12,15,21H,9-11H2,1-4H3
InChIKeyNBPHQBCJBSJIPR-UHFFFAOYSA-N
XLogP5.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.38
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3,4-difluorophenyl)-4,6,6-trimethylheptan-2-ol
CID 115829363
1-methoxy-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 62606366
5,5,5-trifluoro-1-[4-(trifluoromethyl)phenyl]pentan-2-ol
CID 79953429
4-methoxy-1-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 55095519
4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 65148752
4,4-dimethyl-N-propyl-1-[4-(trifluoromethyl)phenyl]pentan-2-amine
CID 63526917
1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene
CID 14921472
(1R)-1-[[4-(trifluoromethyl)phenyl]methoxy]ethanol
CID 162576270
3-methyl-1-[4-(trifluoromethyl)phenyl]pentane-2,3-diol
CID 103448650
1-(5-bromo-3-pyridinyl)-4,6,6-trimethylheptan-2-ol
CID 115833444
1-(2-methyltellanylpropyl)-4-(trifluoromethyl)benzene
CID 23075300
1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-2-ol
CID 79952878

Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-ol?
The IUPAC name of 4,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-ol (CID 115791046) is 4,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-ol.
What is the SMILES notation for 4,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-ol?
The canonical SMILES for 4,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-ol is CC(CC(O)Cc1ccc(C(F)(F)F)cc1)CC(C)(C)C.
What is the InChIKey of 4,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-ol?
The InChIKey is NBPHQBCJBSJIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3O/c1-12(11-16(2,3)4)9-15(21)10-13-5-7-14(8-6-13)17(18,19)20/h5-8,12,15,21H,9-11H2,1-4H3.
What are the key properties of 4,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-ol?
4,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-ol has a molecular weight of 302.38 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-ol is sourced from PubChem (CID 115791046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).