1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C16H12BrF3O4 — CID 150762662

IUPAC1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=C(C(=O)O)CC(C(=O)O)(c2cc(Br)cc(C(F)(F)F)c2)C=C1
InChIInChI=1S/C16H12BrF3O4/c1-8-2-3-15(14(23)24,7-12(8)13(21)22)9-4-10(16(18,19)20)6-11(17)5-9/h2-6H,7H2,1H3,(H,21,22)(H,23,24)
InChIKeyJYDSCBHIJNZGBF-UHFFFAOYSA-N
MW405.17 g/mol
LogP4.15
Rot. Bonds3

About 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 150762662) has the molecular formula C16H12BrF3O4 and a molecular weight of 405.17 g/mol. Its IUPAC name is 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID150762662
Molecular FormulaC16H12BrF3O4
Molecular Weight405.17 g/mol
Exact Mass403.99
IUPAC Name1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=C(C(=O)O)CC(C(=O)O)(c2cc(Br)cc(C(F)(F)F)c2)C=C1
InChIInChI=1S/C16H12BrF3O4/c1-8-2-3-15(14(23)24,7-12(8)13(21)22)9-4-10(16(18,19)20)6-11(17)5-9/h2-6H,7H2,1H3,(H,21,22)(H,23,24)
InChIKeyJYDSCBHIJNZGBF-UHFFFAOYSA-N
XLogP4.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.17
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-bromo-3-methyl-5-(trifluoromethyl)benzene;3-methyl-5-(trifluoromethyl)benzoic acid
CID 160510157
2,6-dimethyl-4-(trifluoromethyl)benzoic acid
CID 58167769
1-(3-bromophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150667413
N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-(trifluoromethyl)benzamide
CID 172646989
1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid
CID 177305292
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid
CID 162738241
2-methyl-3,5-bis(trifluoromethyl)benzoic acid
CID 53430558
4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid
CID 68938402
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103708561
methyl 2-[3-bromo-5-(trifluoromethyl)anilino]acetate
CID 65489624
3-[3,5-bis(trifluoromethyl)phenyl]-4-methylbenzoic acid
CID 87430681

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 150762662) is 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1=C(C(=O)O)CC(C(=O)O)(c2cc(Br)cc(C(F)(F)F)c2)C=C1.
What is the InChIKey of 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is JYDSCBHIJNZGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3O4/c1-8-2-3-15(14(23)24,7-12(8)13(21)22)9-4-10(16(18,19)20)6-11(17)5-9/h2-6H,7H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 405.17 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 150762662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).