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

C11H4ClF5N6 — CID 169343402

IUPAC3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1c(Cl)cc(C(F)(F)F)c(F)c1F)c1nn[nH]n1
InChIInChI=1S/C11H4ClF5N6/c12-6-1-5(11(15,16)17)7(13)8(14)9(6)19-3-4(2-18)10-20-22-23-21-10/h1,3,19H,(H,20,21,22,23)
InChIKeyGYXXCQPCGPMPQG-UHFFFAOYSA-N
MW350.64 g/mol
LogP3.13
Rot. Bonds3

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

3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343402) has the molecular formula C11H4ClF5N6 and a molecular weight of 350.64 g/mol. Its IUPAC name is 3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343402
Molecular FormulaC11H4ClF5N6
Molecular Weight350.64 g/mol
Exact Mass350.01
IUPAC Name3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1c(Cl)cc(C(F)(F)F)c(F)c1F)c1nn[nH]n1
InChIInChI=1S/C11H4ClF5N6/c12-6-1-5(11(15,16)17)7(13)8(14)9(6)19-3-4(2-18)10-20-22-23-21-10/h1,3,19H,(H,20,21,22,23)
InChIKeyGYXXCQPCGPMPQG-UHFFFAOYSA-N
XLogP3.13
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.64
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-chloro-6-hydroxy-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346308
3-[2-fluoro-5-methoxy-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344237
3-(2-bromo-6-chloro-4-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343660
3-[4-chloro-2-nitro-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342711
2-(2H-tetrazol-5-yl)-3-[2,3,5-trifluoro-4-(trifluoromethyl)anilino]prop-2-enenitrile
CID 169343975
3-(2-chloro-5-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342156
2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile
CID 169342350
3-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346600
3-(4-chloro-5-fluoro-2-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345427
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,5,6-trifluorobenzene-1,4-dicarbonitrile
CID 169344733
3-(2,6-dichloro-3-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344006
3-[4-(4-fluorophenoxy)-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346973

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343402) is 3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1c(Cl)cc(C(F)(F)F)c(F)c1F)c1nn[nH]n1.
What is the InChIKey of 3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is GYXXCQPCGPMPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4ClF5N6/c12-6-1-5(11(15,16)17)7(13)8(14)9(6)19-3-4(2-18)10-20-22-23-21-10/h1,3,19H,(H,20,21,22,23).
What are the key properties of 3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 350.64 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).