3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C12H7Cl2F3N6O — CID 169345794

IUPAC3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(Cl)c(OC(F)(F)C(F)Cl)c1)c1nn[nH]n1
InChIInChI=1S/C12H7Cl2F3N6O/c13-8-2-1-7(3-9(8)24-12(16,17)11(14)15)19-5-6(4-18)10-20-22-23-21-10/h1-3,5,11,19H,(H,20,21,22,23)
InChIKeyZNSMXXPVUOLMHM-UHFFFAOYSA-N
MW379.13 g/mol
LogP3.34
Rot. Bonds6

About 3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345794) has the molecular formula C12H7Cl2F3N6O and a molecular weight of 379.13 g/mol. Its IUPAC name is 3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345794
Molecular FormulaC12H7Cl2F3N6O
Molecular Weight379.13 g/mol
Exact Mass378.00
IUPAC Name3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(Cl)c(OC(F)(F)C(F)Cl)c1)c1nn[nH]n1
InChIInChI=1S/C12H7Cl2F3N6O/c13-8-2-1-7(3-9(8)24-12(16,17)11(14)15)19-5-6(4-18)10-20-22-23-21-10/h1-3,5,11,19H,(H,20,21,22,23)
InChIKeyZNSMXXPVUOLMHM-UHFFFAOYSA-N
XLogP3.34
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.13
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
3-[3-(3,4-dichlorophenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344292
3-[4-propan-2-yloxy-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343139
3-[4-(difluoromethoxy)-3-ethoxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344830
3-(2-chloro-5-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342156
3-[3-chloro-4-(4-methoxyphenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345191
3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342345
3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345087
methyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)benzoate
CID 169343409
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
3-(2,6-dichloro-3-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344006
3-[(3-bromo-2H-indazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344403

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345794) is 3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccc(Cl)c(OC(F)(F)C(F)Cl)c1)c1nn[nH]n1.
What is the InChIKey of 3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is ZNSMXXPVUOLMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F3N6O/c13-8-2-1-7(3-9(8)24-12(16,17)11(14)15)19-5-6(4-18)10-20-22-23-21-10/h1-3,5,11,19H,(H,20,21,22,23).
What are the key properties of 3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 379.13 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).