N-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-1-phenylmethanimine

C15H16FNO — CID 70636640

IUPACN-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
SMILESCCOC1(F)C=CC(/N=C/c2ccccc2)=CC1
InChIInChI=1S/C15H16FNO/c1-2-18-15(16)10-8-14(9-11-15)17-12-13-6-4-3-5-7-13/h3-10,12H,2,11H2,1H3/b17-12+
InChIKeyXQEMBXDZKUWWCC-SFQUDFHCSA-N
MW245.30 g/mol
LogP3.65
Rot. Bonds4

About N-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-1-phenylmethanimine

N-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-1-phenylmethanimine (PubChem CID 70636640) has the molecular formula C15H16FNO and a molecular weight of 245.30 g/mol. Its IUPAC name is N-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-1-phenylmethanimine.

Molecular Properties

Compound NameN-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
PubChem CID70636640
Molecular FormulaC15H16FNO
Molecular Weight245.30 g/mol
Exact Mass245.12
IUPAC NameN-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
SMILESCCOC1(F)C=CC(/N=C/c2ccccc2)=CC1
InChIInChI=1S/C15H16FNO/c1-2-18-15(16)10-8-14(9-11-15)17-12-13-6-4-3-5-7-13/h3-10,12H,2,11H2,1H3/b17-12+
InChIKeyXQEMBXDZKUWWCC-SFQUDFHCSA-N
XLogP3.65
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 N-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
The IUPAC name of N-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-1-phenylmethanimine (CID 70636640) is N-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-1-phenylmethanimine.
What is the SMILES notation for N-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
The canonical SMILES for N-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-1-phenylmethanimine is CCOC1(F)C=CC(/N=C/c2ccccc2)=CC1.
What is the InChIKey of N-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
The InChIKey is XQEMBXDZKUWWCC-SFQUDFHCSA-N. The full InChI is InChI=1S/C15H16FNO/c1-2-18-15(16)10-8-14(9-11-15)17-12-13-6-4-3-5-7-13/h3-10,12H,2,11H2,1H3/b17-12+.
What are the key properties of N-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
N-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-1-phenylmethanimine has a molecular weight of 245.30 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-1-phenylmethanimine is sourced from PubChem (CID 70636640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).