4-(2-bicyclo[2.2.1]heptanyl)-4,4-difluoro-2-methylidenebutanoic acid

C12H16F2O2 — CID 54466600

IUPAC4-(2-bicyclo[2.2.1]heptanyl)-4,4-difluoro-2-methylidenebutanoic acid
SMILESC=C(CC(F)(F)C1CC2CCC1C2)C(=O)O
InChIInChI=1S/C12H16F2O2/c1-7(11(15)16)6-12(13,14)10-5-8-2-3-9(10)4-8/h8-10H,1-6H2,(H,15,16)
InChIKeyXFIALHJJWXMVPQ-UHFFFAOYSA-N
MW230.25 g/mol
LogP3.09
Rot. Bonds4

About 4-(2-bicyclo[2.2.1]heptanyl)-4,4-difluoro-2-methylidenebutanoic acid

4-(2-bicyclo[2.2.1]heptanyl)-4,4-difluoro-2-methylidenebutanoic acid (PubChem CID 54466600) has the molecular formula C12H16F2O2 and a molecular weight of 230.25 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanyl)-4,4-difluoro-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanyl)-4,4-difluoro-2-methylidenebutanoic acid
PubChem CID54466600
Molecular FormulaC12H16F2O2
Molecular Weight230.25 g/mol
Exact Mass230.11
IUPAC Name4-(2-bicyclo[2.2.1]heptanyl)-4,4-difluoro-2-methylidenebutanoic acid
SMILESC=C(CC(F)(F)C1CC2CCC1C2)C(=O)O
InChIInChI=1S/C12H16F2O2/c1-7(11(15)16)6-12(13,14)10-5-8-2-3-9(10)4-8/h8-10H,1-6H2,(H,15,16)
InChIKeyXFIALHJJWXMVPQ-UHFFFAOYSA-N
XLogP3.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Cyclohexyl-4,4-difluoro-2-methylidenebutanoic acid
CID 22568512
2-[[6-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid
CID 87126405
2-[[5-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid
CID 87126504
2-[6-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
CID 87402613
2-[2-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
CID 87541535
2-[[2-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid
CID 87542021
3-Fluoro-2-[2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
CID 90909570
2-(2-Bicyclo[2.2.1]heptanylmethyl)-6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-2-enoic acid
CID 90957271
2-[[3-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid
CID 91403907
2-[5-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
CID 123753695
2-Methyl-6-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-1-en-3-one
CID 126699469
3-Fluoro-2-(1,2,3,5,6,7-hexafluoro-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid
CID 174624593

Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanyl)-4,4-difluoro-2-methylidenebutanoic acid?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanyl)-4,4-difluoro-2-methylidenebutanoic acid (CID 54466600) is 4-(2-bicyclo[2.2.1]heptanyl)-4,4-difluoro-2-methylidenebutanoic acid.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanyl)-4,4-difluoro-2-methylidenebutanoic acid?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanyl)-4,4-difluoro-2-methylidenebutanoic acid is C=C(CC(F)(F)C1CC2CCC1C2)C(=O)O.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanyl)-4,4-difluoro-2-methylidenebutanoic acid?
The InChIKey is XFIALHJJWXMVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O2/c1-7(11(15)16)6-12(13,14)10-5-8-2-3-9(10)4-8/h8-10H,1-6H2,(H,15,16).
What are the key properties of 4-(2-bicyclo[2.2.1]heptanyl)-4,4-difluoro-2-methylidenebutanoic acid?
4-(2-bicyclo[2.2.1]heptanyl)-4,4-difluoro-2-methylidenebutanoic acid has a molecular weight of 230.25 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanyl)-4,4-difluoro-2-methylidenebutanoic acid is sourced from PubChem (CID 54466600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).