1-[(4E,6Z)-5-fluorocycloocta-1,4,6-trien-1-yl]-N-methylethanimine

C11H14FN — CID 129215964

IUPAC1-[(4E,6Z)-5-fluorocycloocta-1,4,6-trien-1-yl]-N-methylethanimine
SMILESC/N=C(\C)C1=CC/C=C(F)\C=C/C1
InChIInChI=1S/C11H14FN/c1-9(13-2)10-5-3-7-11(12)8-4-6-10/h3,6-8H,4-5H2,1-2H3/b7-3-,10-6?,11-8+,13-9+
InChIKeyKNAPHCQRCRMBKC-MHBNPEOCSA-N
MW179.24 g/mol
LogP3.21
Rot. Bonds1

About 1-[(4E,6Z)-5-fluorocycloocta-1,4,6-trien-1-yl]-N-methylethanimine

1-[(4E,6Z)-5-fluorocycloocta-1,4,6-trien-1-yl]-N-methylethanimine (PubChem CID 129215964) has the molecular formula C11H14FN and a molecular weight of 179.24 g/mol. Its IUPAC name is 1-[(4E,6Z)-5-fluorocycloocta-1,4,6-trien-1-yl]-N-methylethanimine.

Molecular Properties

Compound Name1-[(4E,6Z)-5-fluorocycloocta-1,4,6-trien-1-yl]-N-methylethanimine
PubChem CID129215964
Molecular FormulaC11H14FN
Molecular Weight179.24 g/mol
Exact Mass179.11
IUPAC Name1-[(4E,6Z)-5-fluorocycloocta-1,4,6-trien-1-yl]-N-methylethanimine
SMILESC/N=C(\C)C1=CC/C=C(F)\C=C/C1
InChIInChI=1S/C11H14FN/c1-9(13-2)10-5-3-7-11(12)8-4-6-10/h3,6-8H,4-5H2,1-2H3/b7-3-,10-6?,11-8+,13-9+
InChIKeyKNAPHCQRCRMBKC-MHBNPEOCSA-N
XLogP3.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-6-fluorocyclohexa-2,4-dien-1-imine
CID 69577422
N-tert-butyl-2-fluorocyclohexa-2,4-dien-1-imine
CID 69577423
(Z)-6,6-difluoro-N-methyl-5-methylidenehept-3-en-2-imine
CID 91123661
(Z)-2-fluoro-N,4-dimethylhex-4-en-3-imine
CID 123257135
6-chloro-7-fluoro-N,2-dimethyl-3-methylideneocta-1,5-dien-4-imine
CID 123435714
(3E)-N-methyl-4-(trifluoromethyl)hexa-3,5-dien-2-imine
CID 123905830
(3E)-1,1,1-trifluoro-N,4-dimethylhexa-3,5-dien-2-imine
CID 130256677
(3E,4E)-3-ethylidene-N-methyl-5-(trifluoromethyl)hepta-4,6-dien-2-imine
CID 135190182
(3Z)-1,1,1-trifluoro-N,5-dimethylhexa-3,5-dien-2-imine
CID 137506692
(3Z)-N-methyl-5-(trifluoromethyl)hexa-3,5-dien-2-imine
CID 141939133
(5-Fluoro-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-dimethylazanium
CID 141963440
(6E)-3,5-difluoro-N-methyl-6-(2-methylprop-2-enylidene)cyclohexa-2,4-dien-1-imine
CID 142275946

Frequently Asked Questions

What is the IUPAC name of 1-[(4E,6Z)-5-fluorocycloocta-1,4,6-trien-1-yl]-N-methylethanimine?
The IUPAC name of 1-[(4E,6Z)-5-fluorocycloocta-1,4,6-trien-1-yl]-N-methylethanimine (CID 129215964) is 1-[(4E,6Z)-5-fluorocycloocta-1,4,6-trien-1-yl]-N-methylethanimine.
What is the SMILES notation for 1-[(4E,6Z)-5-fluorocycloocta-1,4,6-trien-1-yl]-N-methylethanimine?
The canonical SMILES for 1-[(4E,6Z)-5-fluorocycloocta-1,4,6-trien-1-yl]-N-methylethanimine is C/N=C(\C)C1=CC/C=C(F)\C=C/C1.
What is the InChIKey of 1-[(4E,6Z)-5-fluorocycloocta-1,4,6-trien-1-yl]-N-methylethanimine?
The InChIKey is KNAPHCQRCRMBKC-MHBNPEOCSA-N. The full InChI is InChI=1S/C11H14FN/c1-9(13-2)10-5-3-7-11(12)8-4-6-10/h3,6-8H,4-5H2,1-2H3/b7-3-,10-6?,11-8+,13-9+.
What are the key properties of 1-[(4E,6Z)-5-fluorocycloocta-1,4,6-trien-1-yl]-N-methylethanimine?
1-[(4E,6Z)-5-fluorocycloocta-1,4,6-trien-1-yl]-N-methylethanimine has a molecular weight of 179.24 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4E,6Z)-5-fluorocycloocta-1,4,6-trien-1-yl]-N-methylethanimine is sourced from PubChem (CID 129215964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).