3-[3-methoxy-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C12H9F3N6O — CID 169343903

IUPAC3-[3-methoxy-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCOc1cccc(NC=C(C#N)c2nn[nH]n2)c1C(F)(F)F
InChIInChI=1S/C12H9F3N6O/c1-22-9-4-2-3-8(10(9)12(13,14)15)17-6-7(5-16)11-18-20-21-19-11/h2-4,6,17H,1H3,(H,18,19,20,21)
InChIKeyRTTAAGKRSHFAQR-UHFFFAOYSA-N
MW310.24 g/mol
LogP2.20
Rot. Bonds4

About 3-[3-methoxy-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[3-methoxy-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343903) has the molecular formula C12H9F3N6O and a molecular weight of 310.24 g/mol. Its IUPAC name is 3-[3-methoxy-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-methoxy-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343903
Molecular FormulaC12H9F3N6O
Molecular Weight310.24 g/mol
Exact Mass310.08
IUPAC Name3-[3-methoxy-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCOc1cccc(NC=C(C#N)c2nn[nH]n2)c1C(F)(F)F
InChIInChI=1S/C12H9F3N6O/c1-22-9-4-2-3-8(10(9)12(13,14)15)17-6-7(5-16)11-18-20-21-19-11/h2-4,6,17H,1H3,(H,18,19,20,21)
InChIKeyRTTAAGKRSHFAQR-UHFFFAOYSA-N
XLogP2.20
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-methoxy-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[3-methoxy-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343903) is 3-[3-methoxy-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-methoxy-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[3-methoxy-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is COc1cccc(NC=C(C#N)c2nn[nH]n2)c1C(F)(F)F.
What is the InChIKey of 3-[3-methoxy-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is RTTAAGKRSHFAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N6O/c1-22-9-4-2-3-8(10(9)12(13,14)15)17-6-7(5-16)11-18-20-21-19-11/h2-4,6,17H,1H3,(H,18,19,20,21).
What are the key properties of 3-[3-methoxy-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[3-methoxy-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 310.24 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).