3-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C11H7Br2FN6 — CID 169346600

IUPAC3-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1c(Br)cc(Br)c(NC=C(C#N)c2nn[nH]n2)c1F
InChIInChI=1S/C11H7Br2FN6/c1-5-7(12)2-8(13)10(9(5)14)16-4-6(3-15)11-17-19-20-18-11/h2,4,16H,1H3,(H,17,18,19,20)
InChIKeyFNABSANVXGMMQH-UHFFFAOYSA-N
MW402.03 g/mol
LogP3.15
Rot. Bonds3

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

3-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169346600) has the molecular formula C11H7Br2FN6 and a molecular weight of 402.03 g/mol. Its IUPAC name is 3-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169346600
Molecular FormulaC11H7Br2FN6
Molecular Weight402.03 g/mol
Exact Mass399.91
IUPAC Name3-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1c(Br)cc(Br)c(NC=C(C#N)c2nn[nH]n2)c1F
InChIInChI=1S/C11H7Br2FN6/c1-5-7(12)2-8(13)10(9(5)14)16-4-6(3-15)11-17-19-20-18-11/h2,4,16H,1H3,(H,17,18,19,20)
InChIKeyFNABSANVXGMMQH-UHFFFAOYSA-N
XLogP3.15
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.03
LogP ≤ 53.15
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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Related Compounds

3-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346655
3-(3-bromo-4-fluoro-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343853
3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzoic acid
CID 169342993
3-(2-bromo-6-chloro-4-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343660
3-(3-bromo-2-fluoro-6-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346711
3-(4-bromo-2,6-diiodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343741
3-[4-bromo-2,6-di(propan-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342543
3-(2,4-dibromo-3-fluoro-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346290
3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342240
3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342446
3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342304
2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile
CID 169342350

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169346600) is 3-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is Cc1c(Br)cc(Br)c(NC=C(C#N)c2nn[nH]n2)c1F.
What is the InChIKey of 3-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is FNABSANVXGMMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Br2FN6/c1-5-7(12)2-8(13)10(9(5)14)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-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 402.03 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169346600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).