1,3,3-trimethyl-2-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptan-2-ol

C13H21F3O — CID 115401258

IUPAC1,3,3-trimethyl-2-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptan-2-ol
SMILESCC12CCC(C1)C(C)(C)C2(O)CCC(F)(F)F
InChIInChI=1S/C13H21F3O/c1-10(2)9-4-5-11(3,8-9)12(10,17)6-7-13(14,15)16/h9,17H,4-8H2,1-3H3
InChIKeyUZNJAYDXPQBZNR-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.91
Rot. Bonds2

About 1,3,3-trimethyl-2-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptan-2-ol

1,3,3-trimethyl-2-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptan-2-ol (PubChem CID 115401258) has the molecular formula C13H21F3O and a molecular weight of 250.30 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name1,3,3-trimethyl-2-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptan-2-ol
PubChem CID115401258
Molecular FormulaC13H21F3O
Molecular Weight250.30 g/mol
Exact Mass250.15
IUPAC Name1,3,3-trimethyl-2-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptan-2-ol
SMILESCC12CCC(C1)C(C)(C)C2(O)CCC(F)(F)F
InChIInChI=1S/C13H21F3O/c1-10(2)9-4-5-11(3,8-9)12(10,17)6-7-13(14,15)16/h9,17H,4-8H2,1-3H3
InChIKeyUZNJAYDXPQBZNR-UHFFFAOYSA-N
XLogP3.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,2S,4S)-2-[5-[(1R,2S,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-methylidenepentyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 102183355
(1R,2R,4S)-2-[(2R)-2-hydroxypropyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 10878485
(1R,2S,4S)-1,3,3-trimethyl-2-[[(2R)-oxiran-2-yl]methyl]bicyclo[2.2.1]heptan-2-ol
CID 100962458
(1R,2S,4S)-2-tert-butyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 101234251
1,3,3-trimethyl-2-[2-(2-methylpyrazol-3-yl)ethyl]bicyclo[2.2.1]heptan-2-ol
CID 103006613
2-(3,5-dimethylcyclohexyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 115401241
2-[(2,3-difluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 115401287
2-[(4-fluoro-2-methylphenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 114346975
1,3,3-trimethyl-2-(1,3-thiazol-5-ylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 112642072
1,3,3-trimethyl-2-[(4-propan-2-ylphenyl)methyl]bicyclo[2.2.1]heptan-2-ol
CID 115401282
2-[(5-chlorothiophen-2-yl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 113302823
2-[(3-bromophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 115401415

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of 1,3,3-trimethyl-2-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptan-2-ol (CID 115401258) is 1,3,3-trimethyl-2-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for 1,3,3-trimethyl-2-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for 1,3,3-trimethyl-2-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptan-2-ol is CC12CCC(C1)C(C)(C)C2(O)CCC(F)(F)F.
What is the InChIKey of 1,3,3-trimethyl-2-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptan-2-ol?
The InChIKey is UZNJAYDXPQBZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O/c1-10(2)9-4-5-11(3,8-9)12(10,17)6-7-13(14,15)16/h9,17H,4-8H2,1-3H3.
What are the key properties of 1,3,3-trimethyl-2-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptan-2-ol?
1,3,3-trimethyl-2-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptan-2-ol has a molecular weight of 250.30 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 115401258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).