7-methyl-4-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid

C11H9F3O2 — CID 68524778

IUPAC7-methyl-4-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
SMILESCC1(C(=O)O)Cc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C11H9F3O2/c1-10(9(15)16)5-6-2-3-7(4-8(6)10)11(12,13)14/h2-4H,5H2,1H3,(H,15,16)
InChIKeyKJHSMIFRYOIKIZ-UHFFFAOYSA-N
MW230.18 g/mol
LogP2.60
Rot. Bonds1

About 7-methyl-4-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid

7-methyl-4-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid (PubChem CID 68524778) has the molecular formula C11H9F3O2 and a molecular weight of 230.18 g/mol. Its IUPAC name is 7-methyl-4-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid.

Molecular Properties

Compound Name7-methyl-4-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
PubChem CID68524778
Molecular FormulaC11H9F3O2
Molecular Weight230.18 g/mol
Exact Mass230.06
IUPAC Name7-methyl-4-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
SMILESCC1(C(=O)O)Cc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C11H9F3O2/c1-10(9(15)16)5-6-2-3-7(4-8(6)10)11(12,13)14/h2-4H,5H2,1H3,(H,15,16)
InChIKeyKJHSMIFRYOIKIZ-UHFFFAOYSA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.18
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-methyl-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylic acid
CID 115045193
1-[2-amino-5-(trifluoromethyl)phenyl]cycloheptane-1-carboxylic acid
CID 106702526
[1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methanol
CID 90300107
1-[2,4-bis(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 138110947
4-amino-1-methyl-6-(trifluoromethyl)-2,3-dihydroquinoline-4-carboxylic acid
CID 82626109
trans-(1S,2R)-1-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 165456562
4,4-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1H-isoquinoline;hydrochloride
CID 71303219
2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylic acid
CID 117193423
(2R,3S)-3-amino-2,3-diethyl-6-(trifluoromethyl)-1,4-dihydroquinoline-2-carboxylic acid
CID 150306735
2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylic acid
CID 174158375
4-hydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexan-1-one
CID 102751652
(1S,2S)-2-bromo-3,3-dimethyl-5-(trifluoromethyl)-1,2-dihydroinden-1-ol
CID 54303916

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid?
The IUPAC name of 7-methyl-4-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid (CID 68524778) is 7-methyl-4-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid.
What is the SMILES notation for 7-methyl-4-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid?
The canonical SMILES for 7-methyl-4-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid is CC1(C(=O)O)Cc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 7-methyl-4-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid?
The InChIKey is KJHSMIFRYOIKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O2/c1-10(9(15)16)5-6-2-3-7(4-8(6)10)11(12,13)14/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of 7-methyl-4-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid?
7-methyl-4-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid has a molecular weight of 230.18 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid is sourced from PubChem (CID 68524778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).