5-[chloro(difluoro)methyl]-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,2-oxazole-4-carboxamide

C14H7Cl2F3N2O3 — CID 10474827

IUPAC5-[chloro(difluoro)methyl]-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,2-oxazole-4-carboxamide
SMILESC#CCOc1cc(-c2noc(C(F)(F)Cl)c2C(N)=O)c(F)cc1Cl
InChIInChI=1S/C14H7Cl2F3N2O3/c1-2-3-23-9-4-6(8(17)5-7(9)15)11-10(13(20)22)12(24-21-11)14(16,18)19/h1,4-5H,3H2,(H2,20,22)
InChIKeyBSDBZHZRGIKRKT-UHFFFAOYSA-N
MW379.12 g/mol
LogP3.53
Rot. Bonds5

About 5-[chloro(difluoro)methyl]-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,2-oxazole-4-carboxamide

5-[chloro(difluoro)methyl]-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,2-oxazole-4-carboxamide (PubChem CID 10474827) has the molecular formula C14H7Cl2F3N2O3 and a molecular weight of 379.12 g/mol. Its IUPAC name is 5-[chloro(difluoro)methyl]-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[chloro(difluoro)methyl]-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,2-oxazole-4-carboxamide
PubChem CID10474827
Molecular FormulaC14H7Cl2F3N2O3
Molecular Weight379.12 g/mol
Exact Mass377.98
IUPAC Name5-[chloro(difluoro)methyl]-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,2-oxazole-4-carboxamide
SMILESC#CCOc1cc(-c2noc(C(F)(F)Cl)c2C(N)=O)c(F)cc1Cl
InChIInChI=1S/C14H7Cl2F3N2O3/c1-2-3-23-9-4-6(8(17)5-7(9)15)11-10(13(20)22)12(24-21-11)14(16,18)19/h1,4-5H,3H2,(H2,20,22)
InChIKeyBSDBZHZRGIKRKT-UHFFFAOYSA-N
XLogP3.53
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.12
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)urea
CID 118464862
5-[chloro(difluoro)methyl]-3-(4-chloro-2-fluorophenyl)-N-ethyl-1,2-oxazole-4-carboxamide
CID 10360692
5-[chloro(difluoro)methyl]-3-(4-chloro-2-fluorophenyl)-N-propyl-1,2-oxazole-4-carboxamide
CID 10067508
1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(trifluoromethyl)imidazole-4-carboxylate
CID 150619232
prop-2-ynyl 2-chloro-4,5-difluorobenzoate
CID 86639398
3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-6-(1,1,2,2,2-pentafluoroethyl)-2-propoxypyrimidin-4-one
CID 21270770
methyl 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-oxo-1,2,4-triazolidine-3-carboxylate
CID 123634054
3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19975255
2,4-dichloro-5-prop-2-ynoxyaniline;hydrochloride
CID 141437636
1-chloro-4-fluoro-2-prop-2-ynoxybenzene
CID 22482803
2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one;2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one
CID 157392224
prop-2-ynyl 3,5-dichloro-4-[(2-fluorophenyl)methoxy]benzoate
CID 91682729

Frequently Asked Questions

What is the IUPAC name of 5-[chloro(difluoro)methyl]-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,2-oxazole-4-carboxamide?
The IUPAC name of 5-[chloro(difluoro)methyl]-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,2-oxazole-4-carboxamide (CID 10474827) is 5-[chloro(difluoro)methyl]-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 5-[chloro(difluoro)methyl]-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,2-oxazole-4-carboxamide?
The canonical SMILES for 5-[chloro(difluoro)methyl]-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,2-oxazole-4-carboxamide is C#CCOc1cc(-c2noc(C(F)(F)Cl)c2C(N)=O)c(F)cc1Cl.
What is the InChIKey of 5-[chloro(difluoro)methyl]-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,2-oxazole-4-carboxamide?
The InChIKey is BSDBZHZRGIKRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2F3N2O3/c1-2-3-23-9-4-6(8(17)5-7(9)15)11-10(13(20)22)12(24-21-11)14(16,18)19/h1,4-5H,3H2,(H2,20,22).
What are the key properties of 5-[chloro(difluoro)methyl]-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,2-oxazole-4-carboxamide?
5-[chloro(difluoro)methyl]-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,2-oxazole-4-carboxamide has a molecular weight of 379.12 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(difluoro)methyl]-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 10474827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).