3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C17H7BrF6N6O — CID 169346540

IUPAC3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc(Br)cc(F)c1Oc1c(F)cc(C(F)(F)F)cc1F)c1nn[nH]n1
InChIInChI=1S/C17H7BrF6N6O/c18-9-3-12(21)15(13(4-9)26-6-7(5-25)16-27-29-30-28-16)31-14-10(19)1-8(2-11(14)20)17(22,23)24/h1-4,6,26H,(H,27,28,29,30)
InChIKeyHJYOOVAVPGAFMQ-UHFFFAOYSA-N
MW505.18 g/mol
LogP5.17
Rot. Bonds5

About 3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169346540) has the molecular formula C17H7BrF6N6O and a molecular weight of 505.18 g/mol. Its IUPAC name is 3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169346540
Molecular FormulaC17H7BrF6N6O
Molecular Weight505.18 g/mol
Exact Mass503.98
IUPAC Name3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc(Br)cc(F)c1Oc1c(F)cc(C(F)(F)F)cc1F)c1nn[nH]n1
InChIInChI=1S/C17H7BrF6N6O/c18-9-3-12(21)15(13(4-9)26-6-7(5-25)16-27-29-30-28-16)31-14-10(19)1-8(2-11(14)20)17(22,23)24/h1-4,6,26H,(H,27,28,29,30)
InChIKeyHJYOOVAVPGAFMQ-UHFFFAOYSA-N
XLogP5.17
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.18
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169346540) is 3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1cc(Br)cc(F)c1Oc1c(F)cc(C(F)(F)F)cc1F)c1nn[nH]n1.
What is the InChIKey of 3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is HJYOOVAVPGAFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7BrF6N6O/c18-9-3-12(21)15(13(4-9)26-6-7(5-25)16-27-29-30-28-16)31-14-10(19)1-8(2-11(14)20)17(22,23)24/h1-4,6,26H,(H,27,28,29,30).
What are the key properties of 3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 505.18 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169346540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).