(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanoic acid

C12H12F6O2 — CID 88856990

IUPAC(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanoic acid
SMILESC[C@H]([C@H](C(=O)O)C1C=CC(C(F)(F)F)=CC1)C(F)(F)F
InChIInChI=1S/C12H12F6O2/c1-6(11(13,14)15)9(10(19)20)7-2-4-8(5-3-7)12(16,17)18/h2,4-7,9H,3H2,1H3,(H,19,20)/t6-,7?,9+/m1/s1
InChIKeyDPUCWNYFSUWGAQ-YUTBPMSOSA-N
MW302.21 g/mol
LogP3.95
Rot. Bonds3

About (2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanoic acid

(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanoic acid (PubChem CID 88856990) has the molecular formula C12H12F6O2 and a molecular weight of 302.21 g/mol. Its IUPAC name is (2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanoic acid.

Molecular Properties

Compound Name(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanoic acid
PubChem CID88856990
Molecular FormulaC12H12F6O2
Molecular Weight302.21 g/mol
Exact Mass302.07
IUPAC Name(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanoic acid
SMILESC[C@H]([C@H](C(=O)O)C1C=CC(C(F)(F)F)=CC1)C(F)(F)F
InChIInChI=1S/C12H12F6O2/c1-6(11(13,14)15)9(10(19)20)7-2-4-8(5-3-7)12(16,17)18/h2,4-7,9H,3H2,1H3,(H,19,20)/t6-,7?,9+/m1/s1
InChIKeyDPUCWNYFSUWGAQ-YUTBPMSOSA-N
XLogP3.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

6-Methylcyclohex-3-ene-1-carboxylic acid
CID 221278
2-Methylcyclohex-3-ene-1-carboxylic acid
CID 199676
(1R,6R)-6-Methylcyclohex-3-enecarboxylic acid
CID 11309555
2,6-Dimethyl-3-cyclo-hexene-1-carboxylic
CID 13998017
3-Cyclohexene-1-carboxylic acid, 6-methyl-, (1R,6R)-rel-
CID 82658
trans-6-Methylcyclohex-3-ene-1-carboxylic acid
CID 10986316
(1R,6R)-6-methylcyclohex-3-ene-1-carboxylicacid
CID 13350258
(1S,6S)-4-methyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid
CID 134992321
Monohydroxylic acid
CID 129663651
2-r-Methyl-4-cyclohexen-1-monocarboxylic
CID 129786224
3-[2-(Difluoromethyl)-3,3-difluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 12783448
2,2-dimethyl-3-[(1E,3Z)-4,5,5,5-tetrafluoropenta-1,3-dienyl]cyclopropane-1-carboxylic acid
CID 13588696

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanoic acid?
The IUPAC name of (2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanoic acid (CID 88856990) is (2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanoic acid.
What is the SMILES notation for (2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanoic acid?
The canonical SMILES for (2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanoic acid is C[C@H]([C@H](C(=O)O)C1C=CC(C(F)(F)F)=CC1)C(F)(F)F.
What is the InChIKey of (2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanoic acid?
The InChIKey is DPUCWNYFSUWGAQ-YUTBPMSOSA-N. The full InChI is InChI=1S/C12H12F6O2/c1-6(11(13,14)15)9(10(19)20)7-2-4-8(5-3-7)12(16,17)18/h2,4-7,9H,3H2,1H3,(H,19,20)/t6-,7?,9+/m1/s1.
What are the key properties of (2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanoic acid?
(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanoic acid has a molecular weight of 302.21 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanoic acid is sourced from PubChem (CID 88856990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).