2-[2-(trifluoromethoxy)phenyl]heptan-2-ol

C14H19F3O2 — CID 80557865

IUPAC2-[2-(trifluoromethoxy)phenyl]heptan-2-ol
SMILESCCCCCC(C)(O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C14H19F3O2/c1-3-4-7-10-13(2,18)11-8-5-6-9-12(11)19-14(15,16)17/h5-6,8-9,18H,3-4,7,10H2,1-2H3
InChIKeyITTTWCLNRYVNOD-UHFFFAOYSA-N
MW276.30 g/mol
LogP4.37
Rot. Bonds6

About 2-[2-(trifluoromethoxy)phenyl]heptan-2-ol

2-[2-(trifluoromethoxy)phenyl]heptan-2-ol (PubChem CID 80557865) has the molecular formula C14H19F3O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-[2-(trifluoromethoxy)phenyl]heptan-2-ol.

Molecular Properties

Compound Name2-[2-(trifluoromethoxy)phenyl]heptan-2-ol
PubChem CID80557865
Molecular FormulaC14H19F3O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Name2-[2-(trifluoromethoxy)phenyl]heptan-2-ol
SMILESCCCCCC(C)(O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C14H19F3O2/c1-3-4-7-10-13(2,18)11-8-5-6-9-12(11)19-14(15,16)17/h5-6,8-9,18H,3-4,7,10H2,1-2H3
InChIKeyITTTWCLNRYVNOD-UHFFFAOYSA-N
XLogP4.37
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(trifluoromethoxy)phenyl]heptan-4-ol
CID 114866167
4-(tert-butylamino)-2-[2-(trifluoromethoxy)phenyl]butan-2-ol
CID 66002654
2-(2-fluorophenyl)nonan-2-ol
CID 65144891
2-(2-bromophenyl)octan-2-ol
CID 65145246
3,3-dimethyl-2-[2-(trifluoromethoxy)phenyl]butan-2-ol
CID 113302790
2-(2,3-difluorophenyl)octan-2-ol
CID 114059370
1-(2-methylphenyl)-1-[2-(trifluoromethoxy)phenyl]ethanol
CID 62787433
2-(2-ethoxyphenyl)-4-methoxybutan-2-ol
CID 62802549
N-[[2-(trifluoromethoxy)phenyl]methyl]octan-1-amine
CID 115566606
2-(2-ethoxyphenyl)-4,4,4-trifluorobutan-2-ol
CID 156763137
1-methoxy-2-(2-methylundecan-2-yl)benzene
CID 56625929
1-methoxy-2-(9-methylnonadecan-9-yl)benzene
CID 135163718

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethoxy)phenyl]heptan-2-ol?
The IUPAC name of 2-[2-(trifluoromethoxy)phenyl]heptan-2-ol (CID 80557865) is 2-[2-(trifluoromethoxy)phenyl]heptan-2-ol.
What is the SMILES notation for 2-[2-(trifluoromethoxy)phenyl]heptan-2-ol?
The canonical SMILES for 2-[2-(trifluoromethoxy)phenyl]heptan-2-ol is CCCCCC(C)(O)c1ccccc1OC(F)(F)F.
What is the InChIKey of 2-[2-(trifluoromethoxy)phenyl]heptan-2-ol?
The InChIKey is ITTTWCLNRYVNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O2/c1-3-4-7-10-13(2,18)11-8-5-6-9-12(11)19-14(15,16)17/h5-6,8-9,18H,3-4,7,10H2,1-2H3.
What are the key properties of 2-[2-(trifluoromethoxy)phenyl]heptan-2-ol?
2-[2-(trifluoromethoxy)phenyl]heptan-2-ol has a molecular weight of 276.30 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethoxy)phenyl]heptan-2-ol is sourced from PubChem (CID 80557865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).