(E)-1-N-ethenyl-2-N-methyl-1-N-[(3,4,5-trifluorocyclohepta-1,5-dien-1-yl)methyl]prop-1-ene-1,2-diamine

C14H19F3N2 — CID 134448020

IUPAC(E)-1-N-ethenyl-2-N-methyl-1-N-[(3,4,5-trifluorocyclohepta-1,5-dien-1-yl)methyl]prop-1-ene-1,2-diamine
SMILESC=CN(/C=C(\C)NC)CC1=CC(F)C(F)C(F)=CC1
InChIInChI=1S/C14H19F3N2/c1-4-19(8-10(2)18-3)9-11-5-6-12(15)14(17)13(16)7-11/h4,6-8,13-14,18H,1,5,9H2,2-3H3/b10-8+
InChIKeyVBXNIGLMXFXMCA-CSKARUKUSA-N
MW272.31 g/mol
LogP3.37
Rot. Bonds5

About (E)-1-N-ethenyl-2-N-methyl-1-N-[(3,4,5-trifluorocyclohepta-1,5-dien-1-yl)methyl]prop-1-ene-1,2-diamine

(E)-1-N-ethenyl-2-N-methyl-1-N-[(3,4,5-trifluorocyclohepta-1,5-dien-1-yl)methyl]prop-1-ene-1,2-diamine (PubChem CID 134448020) has the molecular formula C14H19F3N2 and a molecular weight of 272.31 g/mol. Its IUPAC name is (E)-1-N-ethenyl-2-N-methyl-1-N-[(3,4,5-trifluorocyclohepta-1,5-dien-1-yl)methyl]prop-1-ene-1,2-diamine.

Molecular Properties

Compound Name(E)-1-N-ethenyl-2-N-methyl-1-N-[(3,4,5-trifluorocyclohepta-1,5-dien-1-yl)methyl]prop-1-ene-1,2-diamine
PubChem CID134448020
Molecular FormulaC14H19F3N2
Molecular Weight272.31 g/mol
Exact Mass272.15
IUPAC Name(E)-1-N-ethenyl-2-N-methyl-1-N-[(3,4,5-trifluorocyclohepta-1,5-dien-1-yl)methyl]prop-1-ene-1,2-diamine
SMILESC=CN(/C=C(\C)NC)CC1=CC(F)C(F)C(F)=CC1
InChIInChI=1S/C14H19F3N2/c1-4-19(8-10(2)18-3)9-11-5-6-12(15)14(17)13(16)7-11/h4,6-8,13-14,18H,1,5,9H2,2-3H3/b10-8+
InChIKeyVBXNIGLMXFXMCA-CSKARUKUSA-N
XLogP3.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 53.37
H-Bond Donors ≤ 51
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 (E)-1-N-ethenyl-2-N-methyl-1-N-[(3,4,5-trifluorocyclohepta-1,5-dien-1-yl)methyl]prop-1-ene-1,2-diamine?
The IUPAC name of (E)-1-N-ethenyl-2-N-methyl-1-N-[(3,4,5-trifluorocyclohepta-1,5-dien-1-yl)methyl]prop-1-ene-1,2-diamine (CID 134448020) is (E)-1-N-ethenyl-2-N-methyl-1-N-[(3,4,5-trifluorocyclohepta-1,5-dien-1-yl)methyl]prop-1-ene-1,2-diamine.
What is the SMILES notation for (E)-1-N-ethenyl-2-N-methyl-1-N-[(3,4,5-trifluorocyclohepta-1,5-dien-1-yl)methyl]prop-1-ene-1,2-diamine?
The canonical SMILES for (E)-1-N-ethenyl-2-N-methyl-1-N-[(3,4,5-trifluorocyclohepta-1,5-dien-1-yl)methyl]prop-1-ene-1,2-diamine is C=CN(/C=C(\C)NC)CC1=CC(F)C(F)C(F)=CC1.
What is the InChIKey of (E)-1-N-ethenyl-2-N-methyl-1-N-[(3,4,5-trifluorocyclohepta-1,5-dien-1-yl)methyl]prop-1-ene-1,2-diamine?
The InChIKey is VBXNIGLMXFXMCA-CSKARUKUSA-N. The full InChI is InChI=1S/C14H19F3N2/c1-4-19(8-10(2)18-3)9-11-5-6-12(15)14(17)13(16)7-11/h4,6-8,13-14,18H,1,5,9H2,2-3H3/b10-8+.
What are the key properties of (E)-1-N-ethenyl-2-N-methyl-1-N-[(3,4,5-trifluorocyclohepta-1,5-dien-1-yl)methyl]prop-1-ene-1,2-diamine?
(E)-1-N-ethenyl-2-N-methyl-1-N-[(3,4,5-trifluorocyclohepta-1,5-dien-1-yl)methyl]prop-1-ene-1,2-diamine has a molecular weight of 272.31 g/mol, XLogP of 3.37, 5 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-methyl-1-N-[(3,4,5-trifluorocyclohepta-1,5-dien-1-yl)methyl]prop-1-ene-1,2-diamine is sourced from PubChem (CID 134448020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).