2-[bis(prop-2-enyl)amino]-5-(trifluoromethyl)benzonitrile

C14H13F3N2 — CID 43331101

IUPAC2-[bis(prop-2-enyl)amino]-5-(trifluoromethyl)benzonitrile
SMILESC=CCN(CC=C)c1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C14H13F3N2/c1-3-7-19(8-4-2)13-6-5-12(14(15,16)17)9-11(13)10-18/h3-6,9H,1-2,7-8H2
InChIKeyOOZRALMFASGOIZ-UHFFFAOYSA-N
MW266.27 g/mol
LogP3.76
Rot. Bonds5

About 2-[bis(prop-2-enyl)amino]-5-(trifluoromethyl)benzonitrile

2-[bis(prop-2-enyl)amino]-5-(trifluoromethyl)benzonitrile (PubChem CID 43331101) has the molecular formula C14H13F3N2 and a molecular weight of 266.27 g/mol. Its IUPAC name is 2-[bis(prop-2-enyl)amino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[bis(prop-2-enyl)amino]-5-(trifluoromethyl)benzonitrile
PubChem CID43331101
Molecular FormulaC14H13F3N2
Molecular Weight266.27 g/mol
Exact Mass266.10
IUPAC Name2-[bis(prop-2-enyl)amino]-5-(trifluoromethyl)benzonitrile
SMILESC=CCN(CC=C)c1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C14H13F3N2/c1-3-7-19(8-4-2)13-6-5-12(14(15,16)17)9-11(13)10-18/h3-6,9H,1-2,7-8H2
InChIKeyOOZRALMFASGOIZ-UHFFFAOYSA-N
XLogP3.76
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(prop-2-enyl)amino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[bis(prop-2-enyl)amino]-5-(trifluoromethyl)benzonitrile (CID 43331101) is 2-[bis(prop-2-enyl)amino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[bis(prop-2-enyl)amino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[bis(prop-2-enyl)amino]-5-(trifluoromethyl)benzonitrile is C=CCN(CC=C)c1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-[bis(prop-2-enyl)amino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is OOZRALMFASGOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2/c1-3-7-19(8-4-2)13-6-5-12(14(15,16)17)9-11(13)10-18/h3-6,9H,1-2,7-8H2.
What are the key properties of 2-[bis(prop-2-enyl)amino]-5-(trifluoromethyl)benzonitrile?
2-[bis(prop-2-enyl)amino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 266.27 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(prop-2-enyl)amino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43331101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).