4-N-[(Z)-hept-2-en-3-yl]-1-N-methyl-4-N-[(E)-1,1,1-trifluoropropan-2-ylideneamino]cyclohepta-2,4,6-triene-1,4-diamine

C18H26F3N3 — CID 134377809

IUPAC4-N-[(Z)-hept-2-en-3-yl]-1-N-methyl-4-N-[(E)-1,1,1-trifluoropropan-2-ylideneamino]cyclohepta-2,4,6-triene-1,4-diamine
SMILESC/C=C(/CCCC)N(/N=C(\C)C(F)(F)F)C1=CC=CC(NC)C=C1
InChIInChI=1S/C18H26F3N3/c1-5-7-10-16(6-2)24(23-14(3)18(19,20)21)17-11-8-9-15(22-4)12-13-17/h6,8-9,11-13,15,22H,5,7,10H2,1-4H3/b16-6-,23-14+
InChIKeyBJMQIPJVCTYNAK-QXUWTEAUSA-N
MW341.42 g/mol
LogP4.92
Rot. Bonds7

About 4-N-[(Z)-hept-2-en-3-yl]-1-N-methyl-4-N-[(E)-1,1,1-trifluoropropan-2-ylideneamino]cyclohepta-2,4,6-triene-1,4-diamine

4-N-[(Z)-hept-2-en-3-yl]-1-N-methyl-4-N-[(E)-1,1,1-trifluoropropan-2-ylideneamino]cyclohepta-2,4,6-triene-1,4-diamine (PubChem CID 134377809) has the molecular formula C18H26F3N3 and a molecular weight of 341.42 g/mol. Its IUPAC name is 4-N-[(Z)-hept-2-en-3-yl]-1-N-methyl-4-N-[(E)-1,1,1-trifluoropropan-2-ylideneamino]cyclohepta-2,4,6-triene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(Z)-hept-2-en-3-yl]-1-N-methyl-4-N-[(E)-1,1,1-trifluoropropan-2-ylideneamino]cyclohepta-2,4,6-triene-1,4-diamine
PubChem CID134377809
Molecular FormulaC18H26F3N3
Molecular Weight341.42 g/mol
Exact Mass341.21
IUPAC Name4-N-[(Z)-hept-2-en-3-yl]-1-N-methyl-4-N-[(E)-1,1,1-trifluoropropan-2-ylideneamino]cyclohepta-2,4,6-triene-1,4-diamine
SMILESC/C=C(/CCCC)N(/N=C(\C)C(F)(F)F)C1=CC=CC(NC)C=C1
InChIInChI=1S/C18H26F3N3/c1-5-7-10-16(6-2)24(23-14(3)18(19,20)21)17-11-8-9-15(22-4)12-13-17/h6,8-9,11-13,15,22H,5,7,10H2,1-4H3/b16-6-,23-14+
InChIKeyBJMQIPJVCTYNAK-QXUWTEAUSA-N
XLogP4.92
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(Z)-hept-2-en-3-yl]-1-N-methyl-4-N-[(E)-1,1,1-trifluoropropan-2-ylideneamino]cyclohepta-2,4,6-triene-1,4-diamine?
The IUPAC name of 4-N-[(Z)-hept-2-en-3-yl]-1-N-methyl-4-N-[(E)-1,1,1-trifluoropropan-2-ylideneamino]cyclohepta-2,4,6-triene-1,4-diamine (CID 134377809) is 4-N-[(Z)-hept-2-en-3-yl]-1-N-methyl-4-N-[(E)-1,1,1-trifluoropropan-2-ylideneamino]cyclohepta-2,4,6-triene-1,4-diamine.
What is the SMILES notation for 4-N-[(Z)-hept-2-en-3-yl]-1-N-methyl-4-N-[(E)-1,1,1-trifluoropropan-2-ylideneamino]cyclohepta-2,4,6-triene-1,4-diamine?
The canonical SMILES for 4-N-[(Z)-hept-2-en-3-yl]-1-N-methyl-4-N-[(E)-1,1,1-trifluoropropan-2-ylideneamino]cyclohepta-2,4,6-triene-1,4-diamine is C/C=C(/CCCC)N(/N=C(\C)C(F)(F)F)C1=CC=CC(NC)C=C1.
What is the InChIKey of 4-N-[(Z)-hept-2-en-3-yl]-1-N-methyl-4-N-[(E)-1,1,1-trifluoropropan-2-ylideneamino]cyclohepta-2,4,6-triene-1,4-diamine?
The InChIKey is BJMQIPJVCTYNAK-QXUWTEAUSA-N. The full InChI is InChI=1S/C18H26F3N3/c1-5-7-10-16(6-2)24(23-14(3)18(19,20)21)17-11-8-9-15(22-4)12-13-17/h6,8-9,11-13,15,22H,5,7,10H2,1-4H3/b16-6-,23-14+.
What are the key properties of 4-N-[(Z)-hept-2-en-3-yl]-1-N-methyl-4-N-[(E)-1,1,1-trifluoropropan-2-ylideneamino]cyclohepta-2,4,6-triene-1,4-diamine?
4-N-[(Z)-hept-2-en-3-yl]-1-N-methyl-4-N-[(E)-1,1,1-trifluoropropan-2-ylideneamino]cyclohepta-2,4,6-triene-1,4-diamine has a molecular weight of 341.42 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(Z)-hept-2-en-3-yl]-1-N-methyl-4-N-[(E)-1,1,1-trifluoropropan-2-ylideneamino]cyclohepta-2,4,6-triene-1,4-diamine is sourced from PubChem (CID 134377809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).