2,5-bis[2-chloro-1-[2-(trifluoromethyl)cyclopropyl]ethyl]-1H-imidazole-4-carboxylic acid

C16H16Cl2F6N2O2 — CID 175425334

IUPAC2,5-bis[2-chloro-1-[2-(trifluoromethyl)cyclopropyl]ethyl]-1H-imidazole-4-carboxylic acid
SMILESO=C(O)c1nc(C(CCl)C2CC2C(F)(F)F)[nH]c1C(CCl)C1CC1C(F)(F)F
InChIInChI=1S/C16H16Cl2F6N2O2/c17-3-7(5-1-9(5)15(19,20)21)11-12(14(27)28)26-13(25-11)8(4-18)6-2-10(6)16(22,23)24/h5-10H,1-4H2,(H,25,26)(H,27,28)
InChIKeyFPTOVVJNZPXQHO-UHFFFAOYSA-N
MW453.21 g/mol
LogP5.15
Rot. Bonds7

About 2,5-bis[2-chloro-1-[2-(trifluoromethyl)cyclopropyl]ethyl]-1H-imidazole-4-carboxylic acid

2,5-bis[2-chloro-1-[2-(trifluoromethyl)cyclopropyl]ethyl]-1H-imidazole-4-carboxylic acid (PubChem CID 175425334) has the molecular formula C16H16Cl2F6N2O2 and a molecular weight of 453.21 g/mol. Its IUPAC name is 2,5-bis[2-chloro-1-[2-(trifluoromethyl)cyclopropyl]ethyl]-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2,5-bis[2-chloro-1-[2-(trifluoromethyl)cyclopropyl]ethyl]-1H-imidazole-4-carboxylic acid
PubChem CID175425334
Molecular FormulaC16H16Cl2F6N2O2
Molecular Weight453.21 g/mol
Exact Mass452.05
IUPAC Name2,5-bis[2-chloro-1-[2-(trifluoromethyl)cyclopropyl]ethyl]-1H-imidazole-4-carboxylic acid
SMILESO=C(O)c1nc(C(CCl)C2CC2C(F)(F)F)[nH]c1C(CCl)C1CC1C(F)(F)F
InChIInChI=1S/C16H16Cl2F6N2O2/c17-3-7(5-1-9(5)15(19,20)21)11-12(14(27)28)26-13(25-11)8(4-18)6-2-10(6)16(22,23)24/h5-10H,1-4H2,(H,25,26)(H,27,28)
InChIKeyFPTOVVJNZPXQHO-UHFFFAOYSA-N
XLogP5.15
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.21
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,5-dicyclohexyl-1H-imidazole-4-carboxylic acid
CID 3011563
5-pentyl-2-(trifluoromethyl)-1H-imidazole-4-carboxylic acid
CID 71255714
2-cyclohexyl-5-(2-cyclohexylethyl)-1H-imidazole-4-carboxylic acid
CID 18405557
5-(2-Cycloheptyl-ethyl)-2-cyclohexyl-1h-imidazole-4-carboxylic acid
CID 18405682
5-(2-cyclohexylethyl)-2-propyl-1H-imidazole-4-carboxylic acid
CID 141591745
5-cyclohexyl-2-methyl-1H-imidazole-4-carboxylic acid
CID 82373724
2-cyclohexyl-5-cyclopropyl-1H-imidazole-4-carboxylic acid
CID 82373730
5-(cyclopropylmethyl)-2-methyl-1H-imidazole-4-carboxylic acid
CID 82378009
2-methyl-5-(3-methylbutyl)-1H-imidazole-4-carboxylic acid
CID 84114750
2-methyl-5-(4-methylpentyl)-1H-imidazole-4-carboxylic acid
CID 84121745
5-(2-cyclopentylethyl)-2-methyl-1H-imidazole-4-carboxylic acid
CID 84131197
5-(2-cyclohexylethyl)-2-methyl-1H-imidazole-4-carboxylic acid
CID 84147290

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-chloro-1-[2-(trifluoromethyl)cyclopropyl]ethyl]-1H-imidazole-4-carboxylic acid?
The IUPAC name of 2,5-bis[2-chloro-1-[2-(trifluoromethyl)cyclopropyl]ethyl]-1H-imidazole-4-carboxylic acid (CID 175425334) is 2,5-bis[2-chloro-1-[2-(trifluoromethyl)cyclopropyl]ethyl]-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 2,5-bis[2-chloro-1-[2-(trifluoromethyl)cyclopropyl]ethyl]-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 2,5-bis[2-chloro-1-[2-(trifluoromethyl)cyclopropyl]ethyl]-1H-imidazole-4-carboxylic acid is O=C(O)c1nc(C(CCl)C2CC2C(F)(F)F)[nH]c1C(CCl)C1CC1C(F)(F)F.
What is the InChIKey of 2,5-bis[2-chloro-1-[2-(trifluoromethyl)cyclopropyl]ethyl]-1H-imidazole-4-carboxylic acid?
The InChIKey is FPTOVVJNZPXQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2F6N2O2/c17-3-7(5-1-9(5)15(19,20)21)11-12(14(27)28)26-13(25-11)8(4-18)6-2-10(6)16(22,23)24/h5-10H,1-4H2,(H,25,26)(H,27,28).
What are the key properties of 2,5-bis[2-chloro-1-[2-(trifluoromethyl)cyclopropyl]ethyl]-1H-imidazole-4-carboxylic acid?
2,5-bis[2-chloro-1-[2-(trifluoromethyl)cyclopropyl]ethyl]-1H-imidazole-4-carboxylic acid has a molecular weight of 453.21 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[2-chloro-1-[2-(trifluoromethyl)cyclopropyl]ethyl]-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 175425334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).