2-methyl-6-[4-(trifluoromethoxy)phenyl]hex-5-yn-2-ol

C14H15F3O2 — CID 69465122

IUPAC2-methyl-6-[4-(trifluoromethoxy)phenyl]hex-5-yn-2-ol
SMILESCC(C)(O)CCC#Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H15F3O2/c1-13(2,18)10-4-3-5-11-6-8-12(9-7-11)19-14(15,16)17/h6-9,18H,4,10H2,1-2H3
InChIKeyYIXNAZUSLUTAGP-UHFFFAOYSA-N
MW272.27 g/mol
LogP3.49
Rot. Bonds3

About 2-methyl-6-[4-(trifluoromethoxy)phenyl]hex-5-yn-2-ol

2-methyl-6-[4-(trifluoromethoxy)phenyl]hex-5-yn-2-ol (PubChem CID 69465122) has the molecular formula C14H15F3O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 2-methyl-6-[4-(trifluoromethoxy)phenyl]hex-5-yn-2-ol.

Molecular Properties

Compound Name2-methyl-6-[4-(trifluoromethoxy)phenyl]hex-5-yn-2-ol
PubChem CID69465122
Molecular FormulaC14H15F3O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name2-methyl-6-[4-(trifluoromethoxy)phenyl]hex-5-yn-2-ol
SMILESCC(C)(O)CCC#Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H15F3O2/c1-13(2,18)10-4-3-5-11-6-8-12(9-7-11)19-14(15,16)17/h6-9,18H,4,10H2,1-2H3
InChIKeyYIXNAZUSLUTAGP-UHFFFAOYSA-N
XLogP3.49
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-4-[5-[4-(trifluoromethoxy)phenyl]penta-1,4-diynyl]benzene
CID 144581648
4-[4-(trifluoromethoxy)phenyl]but-3-ynenitrile
CID 170475373
CID 171063269
CID 171063269
N-(3-phenylprop-2-ynyl)-4-(trifluoromethoxy)aniline
CID 62339511
2-methyl-2-[2-methyl-4-[4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]phenoxy]propanoic acid
CID 11618671
ethyl 2-methyl-2-[4-[[methyl-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoyl]amino]methyl]phenoxy]propanoate
CID 69459754
3-[4-(trifluoromethoxy)phenyl]prop-2-ynenitrile
CID 116791032
1-[(2-methylpropan-2-yl)oxy]-4-non-1-ynylbenzene
CID 146002768
5-hex-1-ynyl-2-[4-(trifluoromethoxy)phenyl]pyridine
CID 19386237
N-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90553121
2-[6-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynylamino]-1H-indol-3-yl]acetic acid
CID 67012190
1-[(E)-1,2-difluoropent-1-enyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 22991314

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-(trifluoromethoxy)phenyl]hex-5-yn-2-ol?
The IUPAC name of 2-methyl-6-[4-(trifluoromethoxy)phenyl]hex-5-yn-2-ol (CID 69465122) is 2-methyl-6-[4-(trifluoromethoxy)phenyl]hex-5-yn-2-ol.
What is the SMILES notation for 2-methyl-6-[4-(trifluoromethoxy)phenyl]hex-5-yn-2-ol?
The canonical SMILES for 2-methyl-6-[4-(trifluoromethoxy)phenyl]hex-5-yn-2-ol is CC(C)(O)CCC#Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-methyl-6-[4-(trifluoromethoxy)phenyl]hex-5-yn-2-ol?
The InChIKey is YIXNAZUSLUTAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O2/c1-13(2,18)10-4-3-5-11-6-8-12(9-7-11)19-14(15,16)17/h6-9,18H,4,10H2,1-2H3.
What are the key properties of 2-methyl-6-[4-(trifluoromethoxy)phenyl]hex-5-yn-2-ol?
2-methyl-6-[4-(trifluoromethoxy)phenyl]hex-5-yn-2-ol has a molecular weight of 272.27 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-(trifluoromethoxy)phenyl]hex-5-yn-2-ol is sourced from PubChem (CID 69465122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).