(1S,2R,4R)-3,3-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C10H8F6O2 — CID 51411750

IUPAC(1S,2R,4R)-3,3-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2C=C[C@@H](C2)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H8F6O2/c11-9(12,13)8(10(14,15)16)5-2-1-4(3-5)6(8)7(17)18/h1-2,4-6H,3H2,(H,17,18)/t4-,5+,6+/m1/s1
InChIKeyUAMJAXATTKYUOP-SRQIZXRXSA-N
MW274.16 g/mol
LogP3.00
Rot. Bonds1

About (1S,2R,4R)-3,3-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,4R)-3,3-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 51411750) has the molecular formula C10H8F6O2 and a molecular weight of 274.16 g/mol. Its IUPAC name is (1S,2R,4R)-3,3-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4R)-3,3-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID51411750
Molecular FormulaC10H8F6O2
Molecular Weight274.16 g/mol
Exact Mass274.04
IUPAC Name(1S,2R,4R)-3,3-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2C=C[C@@H](C2)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H8F6O2/c11-9(12,13)8(10(14,15)16)5-2-1-4(3-5)6(8)7(17)18/h1-2,4-6H,3H2,(H,17,18)/t4-,5+,6+/m1/s1
InChIKeyUAMJAXATTKYUOP-SRQIZXRXSA-N
XLogP3.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 98532182
(1R,2S,3S,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 130883146
(2R)-2-(aminomethyl)tricyclo[3.2.1.02,4]oct-6-ene-3-carboxylic acid
CID 110172348
3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
CID 19102317
2-amino-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 85377571
2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 14806086
2-[2-(3,3-difluoro-2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid
CID 89345079
(2S,3R)-3-(hydroxymethyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 130884529
dimethyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 13003697
(1R,2S,4R,5S)-4,5-dihydroxycyclohexane-1,2-dicarboxylic acid
CID 68905410
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-2-en-1-one
CID 54443535

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-3,3-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,4R)-3,3-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 51411750) is (1S,2R,4R)-3,3-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,4R)-3,3-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,4R)-3,3-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@@H]2C=C[C@@H](C2)C1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (1S,2R,4R)-3,3-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is UAMJAXATTKYUOP-SRQIZXRXSA-N. The full InChI is InChI=1S/C10H8F6O2/c11-9(12,13)8(10(14,15)16)5-2-1-4(3-5)6(8)7(17)18/h1-2,4-6H,3H2,(H,17,18)/t4-,5+,6+/m1/s1.
What are the key properties of (1S,2R,4R)-3,3-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,4R)-3,3-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 274.16 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-3,3-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 51411750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).