2-[[3-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid

C14H10ClF3N2O3 — CID 156545834

IUPAC2-[[3-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(Cc2ccc(C(F)(F)F)c(Cl)c2)no1)C(=O)O
InChIInChI=1S/C14H10ClF3N2O3/c1-7(13(21)22)4-12-19-11(20-23-12)6-8-2-3-9(10(15)5-8)14(16,17)18/h2-3,5H,1,4,6H2,(H,21,22)
InChIKeyBCRYVNLZVDKJFL-UHFFFAOYSA-N
MW346.69 g/mol
LogP3.52
Rot. Bonds5

About 2-[[3-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid

2-[[3-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (PubChem CID 156545834) has the molecular formula C14H10ClF3N2O3 and a molecular weight of 346.69 g/mol. Its IUPAC name is 2-[[3-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[3-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
PubChem CID156545834
Molecular FormulaC14H10ClF3N2O3
Molecular Weight346.69 g/mol
Exact Mass346.03
IUPAC Name2-[[3-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(Cc2ccc(C(F)(F)F)c(Cl)c2)no1)C(=O)O
InChIInChI=1S/C14H10ClF3N2O3/c1-7(13(21)22)4-12-19-11(20-23-12)6-8-2-3-9(10(15)5-8)14(16,17)18/h2-3,5H,1,4,6H2,(H,21,22)
InChIKeyBCRYVNLZVDKJFL-UHFFFAOYSA-N
XLogP3.52
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.69
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2-Chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 667176
3-[3-(2-Chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 44578054
2-[[3-[4-(3,3,3-Trifluoropropyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156537541
2-[[3-[4-(1,1-Difluoropentyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156537567
2-[[3-[Difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156537626
2-Methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 156537635
2-[[3-[1-(4-Chloro-3-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156537653
2-[[3-[(4-Bromo-3-chlorophenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156537693
3-Methyl-2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 156537699
2-[[3-[1-(4-Chloro-3,5-difluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156537711
2-[[3-[1-[4-(Trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156537735
2-[[3-[(3,5-Dichloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156537756

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[3-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (CID 156545834) is 2-[[3-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[3-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[3-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is C=C(Cc1nc(Cc2ccc(C(F)(F)F)c(Cl)c2)no1)C(=O)O.
What is the InChIKey of 2-[[3-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The InChIKey is BCRYVNLZVDKJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2O3/c1-7(13(21)22)4-12-19-11(20-23-12)6-8-2-3-9(10(15)5-8)14(16,17)18/h2-3,5H,1,4,6H2,(H,21,22).
What are the key properties of 2-[[3-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
2-[[3-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid has a molecular weight of 346.69 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 156545834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).