5-[3-bromo-5-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-7-methylocta-1,7-dien-3-imine

C19H24BrF2N — CID 135227362

IUPAC5-[3-bromo-5-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-7-methylocta-1,7-dien-3-imine
SMILES[H]/N=C(\C=C)CC(CC(=C)C)C1=CC(Br)=CC(C2(C(F)F)CC2)C1
InChIInChI=1S/C19H24BrF2N/c1-4-17(23)10-13(7-12(2)3)14-8-15(11-16(20)9-14)19(5-6-19)18(21)22/h4,9,11,13,15,18,23H,1-2,5-8,10H2,3H3/b23-17+
InChIKeyNCFKXVBGQJEXDE-HAVVHWLPSA-N
MW384.31 g/mol
LogP6.44
Rot. Bonds8

About 5-[3-bromo-5-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-7-methylocta-1,7-dien-3-imine

5-[3-bromo-5-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-7-methylocta-1,7-dien-3-imine (PubChem CID 135227362) has the molecular formula C19H24BrF2N and a molecular weight of 384.31 g/mol. Its IUPAC name is 5-[3-bromo-5-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-7-methylocta-1,7-dien-3-imine.

Molecular Properties

Compound Name5-[3-bromo-5-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-7-methylocta-1,7-dien-3-imine
PubChem CID135227362
Molecular FormulaC19H24BrF2N
Molecular Weight384.31 g/mol
Exact Mass383.11
IUPAC Name5-[3-bromo-5-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-7-methylocta-1,7-dien-3-imine
SMILES[H]/N=C(\C=C)CC(CC(=C)C)C1=CC(Br)=CC(C2(C(F)F)CC2)C1
InChIInChI=1S/C19H24BrF2N/c1-4-17(23)10-13(7-12(2)3)14-8-15(11-16(20)9-14)19(5-6-19)18(21)22/h4,9,11,13,15,18,23H,1-2,5-8,10H2,3H3/b23-17+
InChIKeyNCFKXVBGQJEXDE-HAVVHWLPSA-N
XLogP6.44
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.31
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-5-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-7-methylocta-1,7-dien-3-imine?
The IUPAC name of 5-[3-bromo-5-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-7-methylocta-1,7-dien-3-imine (CID 135227362) is 5-[3-bromo-5-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-7-methylocta-1,7-dien-3-imine.
What is the SMILES notation for 5-[3-bromo-5-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-7-methylocta-1,7-dien-3-imine?
The canonical SMILES for 5-[3-bromo-5-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-7-methylocta-1,7-dien-3-imine is [H]/N=C(\C=C)CC(CC(=C)C)C1=CC(Br)=CC(C2(C(F)F)CC2)C1.
What is the InChIKey of 5-[3-bromo-5-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-7-methylocta-1,7-dien-3-imine?
The InChIKey is NCFKXVBGQJEXDE-HAVVHWLPSA-N. The full InChI is InChI=1S/C19H24BrF2N/c1-4-17(23)10-13(7-12(2)3)14-8-15(11-16(20)9-14)19(5-6-19)18(21)22/h4,9,11,13,15,18,23H,1-2,5-8,10H2,3H3/b23-17+.
What are the key properties of 5-[3-bromo-5-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-7-methylocta-1,7-dien-3-imine?
5-[3-bromo-5-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-7-methylocta-1,7-dien-3-imine has a molecular weight of 384.31 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-5-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-7-methylocta-1,7-dien-3-imine is sourced from PubChem (CID 135227362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).