1,4,4-trifluoro-2-phenylcyclobut-2-ene-1-carboxylic acid

C11H7F3O2 — CID 12635516

IUPAC1,4,4-trifluoro-2-phenylcyclobut-2-ene-1-carboxylic acid
SMILESO=C(O)C1(F)C(c2ccccc2)=CC1(F)F
InChIInChI=1S/C11H7F3O2/c12-10(13)6-8(11(10,14)9(15)16)7-4-2-1-3-5-7/h1-6H,(H,15,16)
InChIKeyUYOQGKCDMLYHRX-UHFFFAOYSA-N
MW228.17 g/mol
LogP2.51
Rot. Bonds2

About 1,4,4-trifluoro-2-phenylcyclobut-2-ene-1-carboxylic acid

1,4,4-trifluoro-2-phenylcyclobut-2-ene-1-carboxylic acid (PubChem CID 12635516) has the molecular formula C11H7F3O2 and a molecular weight of 228.17 g/mol. Its IUPAC name is 1,4,4-trifluoro-2-phenylcyclobut-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name1,4,4-trifluoro-2-phenylcyclobut-2-ene-1-carboxylic acid
PubChem CID12635516
Molecular FormulaC11H7F3O2
Molecular Weight228.17 g/mol
Exact Mass228.04
IUPAC Name1,4,4-trifluoro-2-phenylcyclobut-2-ene-1-carboxylic acid
SMILESO=C(O)C1(F)C(c2ccccc2)=CC1(F)F
InChIInChI=1S/C11H7F3O2/c12-10(13)6-8(11(10,14)9(15)16)7-4-2-1-3-5-7/h1-6H,(H,15,16)
InChIKeyUYOQGKCDMLYHRX-UHFFFAOYSA-N
XLogP2.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-amino-2-phenylcycloprop-2-ene-1-carboxylic acid
CID 11615264
acetic acid;1,1'-biphenyl;ethane
CID 91464981
1,5-dihydroxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 174759391
1,6-difluoro-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 170991641
1,1-difluorocyclopropane;2-phenylacetic acid
CID 165403189
bis(1,1'-biphenyl);carbonate
CID 23514328
N-(1-fluoro-2-phenylcyclohexa-2,4-dien-1-yl)-N-hydroxybenzamide
CID 175556672
1-methoxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 70161917
4-phenyl-5,5-bis(trifluoromethyl)cyclohex-3-ene-1,1-dicarboxylic acid
CID 87565292
(4S)-1,4-dimethyl-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene
CID 134946237
acetic acid;1,1'-biphenyl;zinc
CID 70522083
5-cyano-5-fluoro-4-phenylcyclohexa-1,3-diene-1-carboxylic acid
CID 175268381

Frequently Asked Questions

What is the IUPAC name of 1,4,4-trifluoro-2-phenylcyclobut-2-ene-1-carboxylic acid?
The IUPAC name of 1,4,4-trifluoro-2-phenylcyclobut-2-ene-1-carboxylic acid (CID 12635516) is 1,4,4-trifluoro-2-phenylcyclobut-2-ene-1-carboxylic acid.
What is the SMILES notation for 1,4,4-trifluoro-2-phenylcyclobut-2-ene-1-carboxylic acid?
The canonical SMILES for 1,4,4-trifluoro-2-phenylcyclobut-2-ene-1-carboxylic acid is O=C(O)C1(F)C(c2ccccc2)=CC1(F)F.
What is the InChIKey of 1,4,4-trifluoro-2-phenylcyclobut-2-ene-1-carboxylic acid?
The InChIKey is UYOQGKCDMLYHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O2/c12-10(13)6-8(11(10,14)9(15)16)7-4-2-1-3-5-7/h1-6H,(H,15,16).
What are the key properties of 1,4,4-trifluoro-2-phenylcyclobut-2-ene-1-carboxylic acid?
1,4,4-trifluoro-2-phenylcyclobut-2-ene-1-carboxylic acid has a molecular weight of 228.17 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4-trifluoro-2-phenylcyclobut-2-ene-1-carboxylic acid is sourced from PubChem (CID 12635516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).