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

C9H10F2O2 — CID 134992308

IUPAC(1S,2S,3S,4R)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(F)F)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H10F2O2/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-8H,3H2,(H,12,13)/t4-,5+,6-,7-/m0/s1
InChIKeyRUMKAJUJSPYCNC-VZFHVOOUSA-N
MW188.17 g/mol
LogP1.77
Rot. Bonds2

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

(1S,2S,3S,4R)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 134992308) has the molecular formula C9H10F2O2 and a molecular weight of 188.17 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID134992308
Molecular FormulaC9H10F2O2
Molecular Weight188.17 g/mol
Exact Mass188.06
IUPAC Name(1S,2S,3S,4R)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(F)F)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H10F2O2/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-8H,3H2,(H,12,13)/t4-,5+,6-,7-/m0/s1
InChIKeyRUMKAJUJSPYCNC-VZFHVOOUSA-N
XLogP1.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.17
LogP ≤ 51.77
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

5-Norbornene-2-carboxylic acid
CID 78949
5-Norbornene-2,3-dicarboxylic acid
CID 97965
5-Norbornene-2,3-dicarboxylic acid, cis-endo-
CID 6541030
2-Methylbicyclo[2.2.1]-5-heptene-2-carboxylic acid
CID 136650
5-Norbornene-2-endo,3-exo-dicarboxylic acid
CID 12553357
CID 260719
CID 260719
3,3-Dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 19102309
rel-(1R,2S,4R)-Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 721733
cis-5-Norbornene-endo-2,3-dicarboxylic Acid
CID 6358721
(2r)-2-Methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 10877312
2-{Bicyclo[2.2.1]hept-5-en-2-yl}acetic acid
CID 21584946
(1S,2S,4S)-Bicyclo[2.2.1]hept-5-en-2-ylacetic acid
CID 28063363

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4R)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 134992308) is (1S,2S,3S,4R)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](C(F)F)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2S,3S,4R)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is RUMKAJUJSPYCNC-VZFHVOOUSA-N. The full InChI is InChI=1S/C9H10F2O2/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-8H,3H2,(H,12,13)/t4-,5+,6-,7-/m0/s1.
What are the key properties of (1S,2S,3S,4R)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2S,3S,4R)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 188.17 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 134992308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).