2-(2-bicyclo[2.2.1]heptanylmethyl)-6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-2-enoic acid

C15H18F6O3 — CID 90957271

IUPAC2-(2-bicyclo[2.2.1]heptanylmethyl)-6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-2-enoic acid
SMILESO=C(O)C(=CCC(O)(C(F)(F)F)C(F)(F)F)CC1CC2CCC1C2
InChIInChI=1S/C15H18F6O3/c16-14(17,18)13(24,15(19,20)21)4-3-10(12(22)23)7-11-6-8-1-2-9(11)5-8/h3,8-9,11,24H,1-2,4-7H2,(H,22,23)
InChIKeySRSIAAZHWSLUPC-UHFFFAOYSA-N
MW360.29 g/mol
LogP4.07
Rot. Bonds5

About 2-(2-bicyclo[2.2.1]heptanylmethyl)-6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-2-enoic acid

2-(2-bicyclo[2.2.1]heptanylmethyl)-6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-2-enoic acid (PubChem CID 90957271) has the molecular formula C15H18F6O3 and a molecular weight of 360.29 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylmethyl)-6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-2-enoic acid.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylmethyl)-6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-2-enoic acid
PubChem CID90957271
Molecular FormulaC15H18F6O3
Molecular Weight360.29 g/mol
Exact Mass360.12
IUPAC Name2-(2-bicyclo[2.2.1]heptanylmethyl)-6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-2-enoic acid
SMILESO=C(O)C(=CCC(O)(C(F)(F)F)C(F)(F)F)CC1CC2CCC1C2
InChIInChI=1S/C15H18F6O3/c16-14(17,18)13(24,15(19,20)21)4-3-10(12(22)23)7-11-6-8-1-2-9(11)5-8/h3,8-9,11,24H,1-2,4-7H2,(H,22,23)
InChIKeySRSIAAZHWSLUPC-UHFFFAOYSA-N
XLogP4.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(2-bicyclo[2.2.1]heptanylmethyl)-6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-2-enoic acid with MolForge

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Related Compounds

2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 11457802
1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
CID 103311521
2-(2-bicyclo[2.2.2]octanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 59709606
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride
CID 124526975
2,3-bis(2-bicyclo[2.2.1]heptanylmethyl)butanedioic acid
CID 151505965
(2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-hydroxy-2-methylpropanal
CID 124526830
8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)octan-2-ol;2-methylpropane
CID 91137531
2-(2-bicyclo[2.2.1]heptanyl)-N-(trifluoromethylsulfonyl)acetamide
CID 155621422
(E)-3-(2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid
CID 122176743
3-amino-1-(2-bicyclo[2.2.1]heptanyl)-3-ethylpentan-2-one
CID 116592595
2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanethiol
CID 88533788
1-(2-bicyclo[2.2.1]heptanyl)-3-(dimethylamino)-3-ethylpentan-2-one
CID 79558871

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-2-enoic acid?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-2-enoic acid (CID 90957271) is 2-(2-bicyclo[2.2.1]heptanylmethyl)-6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-2-enoic acid.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylmethyl)-6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-2-enoic acid?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylmethyl)-6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-2-enoic acid is O=C(O)C(=CCC(O)(C(F)(F)F)C(F)(F)F)CC1CC2CCC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylmethyl)-6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-2-enoic acid?
The InChIKey is SRSIAAZHWSLUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F6O3/c16-14(17,18)13(24,15(19,20)21)4-3-10(12(22)23)7-11-6-8-1-2-9(11)5-8/h3,8-9,11,24H,1-2,4-7H2,(H,22,23).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylmethyl)-6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-2-enoic acid?
2-(2-bicyclo[2.2.1]heptanylmethyl)-6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-2-enoic acid has a molecular weight of 360.29 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylmethyl)-6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-2-enoic acid is sourced from PubChem (CID 90957271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).