1-(4-fluorocyclohexa-2,4-dien-1-yl)butan-1-imine

C10H14FN — CID 143588132

IUPAC1-(4-fluorocyclohexa-2,4-dien-1-yl)butan-1-imine
SMILES[H]/N=C(\CCC)C1C=CC(F)=CC1
InChIInChI=1S/C10H14FN/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4,6-8,12H,2-3,5H2,1H3/b12-10+
InChIKeyXTKANRBCYXZBRH-ZRDIBKRKSA-N
MW167.23 g/mol
LogP3.24
Rot. Bonds3

About 1-(4-fluorocyclohexa-2,4-dien-1-yl)butan-1-imine

1-(4-fluorocyclohexa-2,4-dien-1-yl)butan-1-imine (PubChem CID 143588132) has the molecular formula C10H14FN and a molecular weight of 167.23 g/mol. Its IUPAC name is 1-(4-fluorocyclohexa-2,4-dien-1-yl)butan-1-imine.

Molecular Properties

Compound Name1-(4-fluorocyclohexa-2,4-dien-1-yl)butan-1-imine
PubChem CID143588132
Molecular FormulaC10H14FN
Molecular Weight167.23 g/mol
Exact Mass167.11
IUPAC Name1-(4-fluorocyclohexa-2,4-dien-1-yl)butan-1-imine
SMILES[H]/N=C(\CCC)C1C=CC(F)=CC1
InChIInChI=1S/C10H14FN/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4,6-8,12H,2-3,5H2,1H3/b12-10+
InChIKeyXTKANRBCYXZBRH-ZRDIBKRKSA-N
XLogP3.24
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorocyclohexa-2,4-dien-1-yl)butan-1-imine?
The IUPAC name of 1-(4-fluorocyclohexa-2,4-dien-1-yl)butan-1-imine (CID 143588132) is 1-(4-fluorocyclohexa-2,4-dien-1-yl)butan-1-imine.
What is the SMILES notation for 1-(4-fluorocyclohexa-2,4-dien-1-yl)butan-1-imine?
The canonical SMILES for 1-(4-fluorocyclohexa-2,4-dien-1-yl)butan-1-imine is [H]/N=C(\CCC)C1C=CC(F)=CC1.
What is the InChIKey of 1-(4-fluorocyclohexa-2,4-dien-1-yl)butan-1-imine?
The InChIKey is XTKANRBCYXZBRH-ZRDIBKRKSA-N. The full InChI is InChI=1S/C10H14FN/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4,6-8,12H,2-3,5H2,1H3/b12-10+.
What are the key properties of 1-(4-fluorocyclohexa-2,4-dien-1-yl)butan-1-imine?
1-(4-fluorocyclohexa-2,4-dien-1-yl)butan-1-imine has a molecular weight of 167.23 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorocyclohexa-2,4-dien-1-yl)butan-1-imine is sourced from PubChem (CID 143588132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).