2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enenitrile

C13H13F3N2 — CID 117049296

IUPAC2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enenitrile
SMILESC=CCC(C)(C#N)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H13F3N2/c1-3-6-12(2,8-17)10-5-4-9(7-11(10)18)13(14,15)16/h3-5,7H,1,6,18H2,2H3
InChIKeyRXBKAPNOOUGKSR-UHFFFAOYSA-N
MW254.25 g/mol
LogP3.64
Rot. Bonds3

About 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enenitrile

2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enenitrile (PubChem CID 117049296) has the molecular formula C13H13F3N2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enenitrile.

Molecular Properties

Compound Name2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enenitrile
PubChem CID117049296
Molecular FormulaC13H13F3N2
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enenitrile
SMILESC=CCC(C)(C#N)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H13F3N2/c1-3-6-12(2,8-17)10-5-4-9(7-11(10)18)13(14,15)16/h3-5,7H,1,6,18H2,2H3
InChIKeyRXBKAPNOOUGKSR-UHFFFAOYSA-N
XLogP3.64
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enenitrile?
The IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enenitrile (CID 117049296) is 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enenitrile.
What is the SMILES notation for 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enenitrile?
The canonical SMILES for 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enenitrile is C=CCC(C)(C#N)c1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enenitrile?
The InChIKey is RXBKAPNOOUGKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2/c1-3-6-12(2,8-17)10-5-4-9(7-11(10)18)13(14,15)16/h3-5,7H,1,6,18H2,2H3.
What are the key properties of 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enenitrile?
2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enenitrile has a molecular weight of 254.25 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enenitrile is sourced from PubChem (CID 117049296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).