1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)imidazole-4-carboxylate

C14H6ClF4N2O3- — CID 150619232

IUPAC1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)imidazole-4-carboxylate
SMILESC#CCOc1cc(-n2cnc(C(=O)[O-])c2C(F)(F)F)c(F)cc1Cl
InChIInChI=1S/C14H7ClF4N2O3/c1-2-3-24-10-5-9(8(16)4-7(10)15)21-6-20-11(13(22)23)12(21)14(17,18)19/h1,4-6H,3H2,(H,22,23)/p-1
InChIKeyIVNUMTKDHBJHGW-UHFFFAOYSA-M
MW361.66 g/mol
LogP2.06
Rot. Bonds4

About 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)imidazole-4-carboxylate

1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)imidazole-4-carboxylate (PubChem CID 150619232) has the molecular formula C14H6ClF4N2O3- and a molecular weight of 361.66 g/mol. Its IUPAC name is 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)imidazole-4-carboxylate.

Molecular Properties

Compound Name1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)imidazole-4-carboxylate
PubChem CID150619232
Molecular FormulaC14H6ClF4N2O3-
Molecular Weight361.66 g/mol
Exact Mass361.00
IUPAC Name1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)imidazole-4-carboxylate
SMILESC#CCOc1cc(-n2cnc(C(=O)[O-])c2C(F)(F)F)c(F)cc1Cl
InChIInChI=1S/C14H7ClF4N2O3/c1-2-3-24-10-5-9(8(16)4-7(10)15)21-6-20-11(13(22)23)12(21)14(17,18)19/h1,4-6H,3H2,(H,22,23)/p-1
InChIKeyIVNUMTKDHBJHGW-UHFFFAOYSA-M
XLogP2.06
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.66
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)imidazole-4-carboxylate?
The IUPAC name of 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)imidazole-4-carboxylate (CID 150619232) is 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)imidazole-4-carboxylate.
What is the SMILES notation for 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)imidazole-4-carboxylate?
The canonical SMILES for 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)imidazole-4-carboxylate is C#CCOc1cc(-n2cnc(C(=O)[O-])c2C(F)(F)F)c(F)cc1Cl.
What is the InChIKey of 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)imidazole-4-carboxylate?
The InChIKey is IVNUMTKDHBJHGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H7ClF4N2O3/c1-2-3-24-10-5-9(8(16)4-7(10)15)21-6-20-11(13(22)23)12(21)14(17,18)19/h1,4-6H,3H2,(H,22,23)/p-1.
What are the key properties of 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)imidazole-4-carboxylate?
1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)imidazole-4-carboxylate has a molecular weight of 361.66 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)imidazole-4-carboxylate is sourced from PubChem (CID 150619232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).