3-(2-bromo-6-chloro-4-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C11H7BrClFN6 — CID 169343660

IUPAC3-(2-bromo-6-chloro-4-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1c(F)cc(Cl)c(NC=C(C#N)c2nn[nH]n2)c1Br
InChIInChI=1S/C11H7BrClFN6/c1-5-8(14)2-7(13)10(9(5)12)16-4-6(3-15)11-17-19-20-18-11/h2,4,16H,1H3,(H,17,18,19,20)
InChIKeyGJVNBZGVUDKVOM-UHFFFAOYSA-N
MW357.57 g/mol
LogP3.04
Rot. Bonds3

About 3-(2-bromo-6-chloro-4-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(2-bromo-6-chloro-4-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343660) has the molecular formula C11H7BrClFN6 and a molecular weight of 357.57 g/mol. Its IUPAC name is 3-(2-bromo-6-chloro-4-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-bromo-6-chloro-4-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343660
Molecular FormulaC11H7BrClFN6
Molecular Weight357.57 g/mol
Exact Mass355.96
IUPAC Name3-(2-bromo-6-chloro-4-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1c(F)cc(Cl)c(NC=C(C#N)c2nn[nH]n2)c1Br
InChIInChI=1S/C11H7BrClFN6/c1-5-8(14)2-7(13)10(9(5)12)16-4-6(3-15)11-17-19-20-18-11/h2,4,16H,1H3,(H,17,18,19,20)
InChIKeyGJVNBZGVUDKVOM-UHFFFAOYSA-N
XLogP3.04
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.57
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-chloro-4-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(2-bromo-6-chloro-4-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343660) is 3-(2-bromo-6-chloro-4-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-bromo-6-chloro-4-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2-bromo-6-chloro-4-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is Cc1c(F)cc(Cl)c(NC=C(C#N)c2nn[nH]n2)c1Br.
What is the InChIKey of 3-(2-bromo-6-chloro-4-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is GJVNBZGVUDKVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClFN6/c1-5-8(14)2-7(13)10(9(5)12)16-4-6(3-15)11-17-19-20-18-11/h2,4,16H,1H3,(H,17,18,19,20).
What are the key properties of 3-(2-bromo-6-chloro-4-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(2-bromo-6-chloro-4-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 357.57 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-chloro-4-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).