1-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C18H16ClF3O4 — CID 174446395

IUPAC1-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1C(C(=O)O)=CC=CC1(CCc1ccc(C(F)(F)F)cc1Cl)C(=O)O
InChIInChI=1S/C18H16ClF3O4/c1-10-13(15(23)24)3-2-7-17(10,16(25)26)8-6-11-4-5-12(9-14(11)19)18(20,21)22/h2-5,7,9-10H,6,8H2,1H3,(H,23,24)(H,25,26)
InChIKeyJNXBPROZDHSRNJ-UHFFFAOYSA-N
MW388.77 g/mol
LogP4.58
Rot. Bonds5

About 1-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174446395) has the molecular formula C18H16ClF3O4 and a molecular weight of 388.77 g/mol. Its IUPAC name is 1-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174446395
Molecular FormulaC18H16ClF3O4
Molecular Weight388.77 g/mol
Exact Mass388.07
IUPAC Name1-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1C(C(=O)O)=CC=CC1(CCc1ccc(C(F)(F)F)cc1Cl)C(=O)O
InChIInChI=1S/C18H16ClF3O4/c1-10-13(15(23)24)3-2-7-17(10,16(25)26)8-6-11-4-5-12(9-14(11)19)18(20,21)22/h2-5,7,9-10H,6,8H2,1H3,(H,23,24)(H,25,26)
InChIKeyJNXBPROZDHSRNJ-UHFFFAOYSA-N
XLogP4.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.77
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid with MolForge

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Related Compounds

2-chloro-1-ethyl-4-(trifluoromethyl)benzene;ethane
CID 144611727
2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]propanoic acid
CID 2781729
ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]acetate
CID 146013675
2-methylcyclohexa-3,5-diene-1,1,3-tricarboxylic acid
CID 151386105
(2R)-2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 6933471
2-[2-chloro-4-(1,1-difluoroethyl)phenyl]acetic acid
CID 84698117
4-(hydroxymethyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 167962152
cis-(1R,2S)-2-[[2-chloro-4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 167752634
3-chloro-4-[4-(trifluoromethyl)phenyl]benzoic acid
CID 79018068
N-[4-(3-bromopropyl)-3-chlorophenyl]-2-chloro-4-(trifluoromethyl)benzamide
CID 89282724
2-(chloromethyl)-5-(trifluoromethyl)benzoic acid
CID 91883386
2-(3-chloro-4-hydroxyphenyl)-2-fluoropropanoic acid
CID 105424799

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174446395) is 1-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1C(C(=O)O)=CC=CC1(CCc1ccc(C(F)(F)F)cc1Cl)C(=O)O.
What is the InChIKey of 1-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is JNXBPROZDHSRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3O4/c1-10-13(15(23)24)3-2-7-17(10,16(25)26)8-6-11-4-5-12(9-14(11)19)18(20,21)22/h2-5,7,9-10H,6,8H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 1-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 388.77 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174446395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).