(E)-1-N-ethenyl-2-N-hexa-1,5-dien-2-yl-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine

C19H25F3N2 — CID 134525402

IUPAC(E)-1-N-ethenyl-2-N-hexa-1,5-dien-2-yl-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine
SMILESC=CCCC(=C)N/C(C)=C/N(C=C)CC1=CCCC(C(F)(F)F)=C1
InChIInChI=1S/C19H25F3N2/c1-5-7-9-15(3)23-16(4)13-24(6-2)14-17-10-8-11-18(12-17)19(20,21)22/h5-6,10,12-13,23H,1-3,7-9,11,14H2,4H3/b16-13+
InChIKeyKPTBIBFUBWPHAX-DTQAZKPQSA-N
MW338.42 g/mol
LogP5.57
Rot. Bonds9

About (E)-1-N-ethenyl-2-N-hexa-1,5-dien-2-yl-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine

(E)-1-N-ethenyl-2-N-hexa-1,5-dien-2-yl-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine (PubChem CID 134525402) has the molecular formula C19H25F3N2 and a molecular weight of 338.42 g/mol. Its IUPAC name is (E)-1-N-ethenyl-2-N-hexa-1,5-dien-2-yl-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine.

Molecular Properties

Compound Name(E)-1-N-ethenyl-2-N-hexa-1,5-dien-2-yl-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine
PubChem CID134525402
Molecular FormulaC19H25F3N2
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Name(E)-1-N-ethenyl-2-N-hexa-1,5-dien-2-yl-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine
SMILESC=CCCC(=C)N/C(C)=C/N(C=C)CC1=CCCC(C(F)(F)F)=C1
InChIInChI=1S/C19H25F3N2/c1-5-7-9-15(3)23-16(4)13-24(6-2)14-17-10-8-11-18(12-17)19(20,21)22/h5-6,10,12-13,23H,1-3,7-9,11,14H2,4H3/b16-13+
InChIKeyKPTBIBFUBWPHAX-DTQAZKPQSA-N
XLogP5.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.42
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-N-ethenyl-2-N-hexa-1,5-dien-2-yl-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-N-ethenyl-2-N-hexa-1,5-dien-2-yl-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine?
The IUPAC name of (E)-1-N-ethenyl-2-N-hexa-1,5-dien-2-yl-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine (CID 134525402) is (E)-1-N-ethenyl-2-N-hexa-1,5-dien-2-yl-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine.
What is the SMILES notation for (E)-1-N-ethenyl-2-N-hexa-1,5-dien-2-yl-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine?
The canonical SMILES for (E)-1-N-ethenyl-2-N-hexa-1,5-dien-2-yl-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine is C=CCCC(=C)N/C(C)=C/N(C=C)CC1=CCCC(C(F)(F)F)=C1.
What is the InChIKey of (E)-1-N-ethenyl-2-N-hexa-1,5-dien-2-yl-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine?
The InChIKey is KPTBIBFUBWPHAX-DTQAZKPQSA-N. The full InChI is InChI=1S/C19H25F3N2/c1-5-7-9-15(3)23-16(4)13-24(6-2)14-17-10-8-11-18(12-17)19(20,21)22/h5-6,10,12-13,23H,1-3,7-9,11,14H2,4H3/b16-13+.
What are the key properties of (E)-1-N-ethenyl-2-N-hexa-1,5-dien-2-yl-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine?
(E)-1-N-ethenyl-2-N-hexa-1,5-dien-2-yl-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine has a molecular weight of 338.42 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N-ethenyl-2-N-hexa-1,5-dien-2-yl-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine is sourced from PubChem (CID 134525402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).