3-[2-chloro-6-hydroxy-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C11H6ClF3N6O — CID 169346308

IUPAC3-[2-chloro-6-hydroxy-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1c(O)cc(C(F)(F)F)cc1Cl)c1nn[nH]n1
InChIInChI=1S/C11H6ClF3N6O/c12-7-1-6(11(13,14)15)2-8(22)9(7)17-4-5(3-16)10-18-20-21-19-10/h1-2,4,17,22H,(H,18,19,20,21)
InChIKeyKEPPOJJVUVADGB-UHFFFAOYSA-N
MW330.66 g/mol
LogP2.55
Rot. Bonds3

About 3-[2-chloro-6-hydroxy-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[2-chloro-6-hydroxy-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169346308) has the molecular formula C11H6ClF3N6O and a molecular weight of 330.66 g/mol. Its IUPAC name is 3-[2-chloro-6-hydroxy-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-chloro-6-hydroxy-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169346308
Molecular FormulaC11H6ClF3N6O
Molecular Weight330.66 g/mol
Exact Mass330.02
IUPAC Name3-[2-chloro-6-hydroxy-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1c(O)cc(C(F)(F)F)cc1Cl)c1nn[nH]n1
InChIInChI=1S/C11H6ClF3N6O/c12-7-1-6(11(13,14)15)2-8(22)9(7)17-4-5(3-16)10-18-20-21-19-10/h1-2,4,17,22H,(H,18,19,20,21)
InChIKeyKEPPOJJVUVADGB-UHFFFAOYSA-N
XLogP2.55
TPSA110.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.66
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343402
3-(2,6-dichloro-3-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344006
3-(4-chloro-5-fluoro-2-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345427
3-[3-fluoro-2-iodo-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344997
3-(2-bromo-6-chloro-4-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343660
3-(2,3,4,5-tetrachloroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342941
3-(2-chloro-5-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342156
3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346540
3-(3-bromo-2-fluoro-6-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346711
3-[4-chloro-2-nitro-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342711
3-[2-pyrrol-1-yl-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345431
3-[2-ethoxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343030

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-hydroxy-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[2-chloro-6-hydroxy-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169346308) is 3-[2-chloro-6-hydroxy-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-chloro-6-hydroxy-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[2-chloro-6-hydroxy-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1c(O)cc(C(F)(F)F)cc1Cl)c1nn[nH]n1.
What is the InChIKey of 3-[2-chloro-6-hydroxy-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is KEPPOJJVUVADGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N6O/c12-7-1-6(11(13,14)15)2-8(22)9(7)17-4-5(3-16)10-18-20-21-19-10/h1-2,4,17,22H,(H,18,19,20,21).
What are the key properties of 3-[2-chloro-6-hydroxy-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[2-chloro-6-hydroxy-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 330.66 g/mol, XLogP of 2.55, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-6-hydroxy-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169346308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).