4-[prop-2-enyl(2,2,2-trifluoroethyl)amino]naphthalene-1-carbonitrile

C16H13F3N2 — CID 11437739

IUPAC4-[prop-2-enyl(2,2,2-trifluoroethyl)amino]naphthalene-1-carbonitrile
SMILESC=CCN(CC(F)(F)F)c1ccc(C#N)c2ccccc12
InChIInChI=1S/C16H13F3N2/c1-2-9-21(11-16(17,18)19)15-8-7-12(10-20)13-5-3-4-6-14(13)15/h2-8H,1,9,11H2
InChIKeyBJDVBSQKMKMVQC-UHFFFAOYSA-N
MW290.29 g/mol
LogP4.27
Rot. Bonds4

About 4-[prop-2-enyl(2,2,2-trifluoroethyl)amino]naphthalene-1-carbonitrile

4-[prop-2-enyl(2,2,2-trifluoroethyl)amino]naphthalene-1-carbonitrile (PubChem CID 11437739) has the molecular formula C16H13F3N2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 4-[prop-2-enyl(2,2,2-trifluoroethyl)amino]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[prop-2-enyl(2,2,2-trifluoroethyl)amino]naphthalene-1-carbonitrile
PubChem CID11437739
Molecular FormulaC16H13F3N2
Molecular Weight290.29 g/mol
Exact Mass290.10
IUPAC Name4-[prop-2-enyl(2,2,2-trifluoroethyl)amino]naphthalene-1-carbonitrile
SMILESC=CCN(CC(F)(F)F)c1ccc(C#N)c2ccccc12
InChIInChI=1S/C16H13F3N2/c1-2-9-21(11-16(17,18)19)15-8-7-12(10-20)13-5-3-4-6-14(13)15/h2-8H,1,9,11H2
InChIKeyBJDVBSQKMKMVQC-UHFFFAOYSA-N
XLogP4.27
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 54.27
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 4-[prop-2-enyl(2,2,2-trifluoroethyl)amino]naphthalene-1-carbonitrile?
The IUPAC name of 4-[prop-2-enyl(2,2,2-trifluoroethyl)amino]naphthalene-1-carbonitrile (CID 11437739) is 4-[prop-2-enyl(2,2,2-trifluoroethyl)amino]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[prop-2-enyl(2,2,2-trifluoroethyl)amino]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[prop-2-enyl(2,2,2-trifluoroethyl)amino]naphthalene-1-carbonitrile is C=CCN(CC(F)(F)F)c1ccc(C#N)c2ccccc12.
What is the InChIKey of 4-[prop-2-enyl(2,2,2-trifluoroethyl)amino]naphthalene-1-carbonitrile?
The InChIKey is BJDVBSQKMKMVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2/c1-2-9-21(11-16(17,18)19)15-8-7-12(10-20)13-5-3-4-6-14(13)15/h2-8H,1,9,11H2.
What are the key properties of 4-[prop-2-enyl(2,2,2-trifluoroethyl)amino]naphthalene-1-carbonitrile?
4-[prop-2-enyl(2,2,2-trifluoroethyl)amino]naphthalene-1-carbonitrile has a molecular weight of 290.29 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[prop-2-enyl(2,2,2-trifluoroethyl)amino]naphthalene-1-carbonitrile is sourced from PubChem (CID 11437739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).