N-(2,3-difluoro-4-octoxyphenyl)-1-(4-octylphenyl)methanimine

C29H41F2NO — CID 19103743

IUPACN-(2,3-difluoro-4-octoxyphenyl)-1-(4-octylphenyl)methanimine
SMILESCCCCCCCCOc1ccc(/N=C/c2ccc(CCCCCCCC)cc2)c(F)c1F
InChIInChI=1S/C29H41F2NO/c1-3-5-7-9-11-13-15-24-16-18-25(19-17-24)23-32-26-20-21-27(29(31)28(26)30)33-22-14-12-10-8-6-4-2/h16-21,23H,3-15,22H2,1-2H3/b32-23+
InChIKeyYOBQZGXSRSNMOF-AWSUPERCSA-N
MW457.65 g/mol
LogP9.36
Rot. Bonds17

About N-(2,3-difluoro-4-octoxyphenyl)-1-(4-octylphenyl)methanimine

N-(2,3-difluoro-4-octoxyphenyl)-1-(4-octylphenyl)methanimine (PubChem CID 19103743) has the molecular formula C29H41F2NO and a molecular weight of 457.65 g/mol. Its IUPAC name is N-(2,3-difluoro-4-octoxyphenyl)-1-(4-octylphenyl)methanimine.

Molecular Properties

Compound NameN-(2,3-difluoro-4-octoxyphenyl)-1-(4-octylphenyl)methanimine
PubChem CID19103743
Molecular FormulaC29H41F2NO
Molecular Weight457.65 g/mol
Exact Mass457.32
IUPAC NameN-(2,3-difluoro-4-octoxyphenyl)-1-(4-octylphenyl)methanimine
SMILESCCCCCCCCOc1ccc(/N=C/c2ccc(CCCCCCCC)cc2)c(F)c1F
InChIInChI=1S/C29H41F2NO/c1-3-5-7-9-11-13-15-24-16-18-25(19-17-24)23-32-26-20-21-27(29(31)28(26)30)33-22-14-12-10-8-6-4-2/h16-21,23H,3-15,22H2,1-2H3/b32-23+
InChIKeyYOBQZGXSRSNMOF-AWSUPERCSA-N
XLogP9.36
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.65
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
1-(4-pentoxyphenyl)-N-[4-[8-[4-[(4-pentoxyphenyl)methylideneamino]phenyl]octyl]phenyl]methanimine
CID 101084662
N-(4-decylphenyl)-1-(4-pentadecoxyphenyl)methanimine
CID 101243686
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 54447288
1-(4-hexoxyphenyl)-N-(4-nonylphenyl)methanimine
CID 2753464
1-(4-hexylphenyl)-N-[4-[(4-hexylphenyl)methylideneamino]phenyl]methanimine
CID 71385175
(4-decoxy-2,3-difluorophenyl) 5-heptylpyrimidine-2-carboxylate
CID 139775927
1-(4-ethoxyphenyl)-N-(4-hexylphenyl)methanimine
CID 4065401
1-(4-ethoxyphenyl)-N-(4-hexadecylphenyl)methanimine
CID 86093718
1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene
CID 70190083

Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluoro-4-octoxyphenyl)-1-(4-octylphenyl)methanimine?
The IUPAC name of N-(2,3-difluoro-4-octoxyphenyl)-1-(4-octylphenyl)methanimine (CID 19103743) is N-(2,3-difluoro-4-octoxyphenyl)-1-(4-octylphenyl)methanimine.
What is the SMILES notation for N-(2,3-difluoro-4-octoxyphenyl)-1-(4-octylphenyl)methanimine?
The canonical SMILES for N-(2,3-difluoro-4-octoxyphenyl)-1-(4-octylphenyl)methanimine is CCCCCCCCOc1ccc(/N=C/c2ccc(CCCCCCCC)cc2)c(F)c1F.
What is the InChIKey of N-(2,3-difluoro-4-octoxyphenyl)-1-(4-octylphenyl)methanimine?
The InChIKey is YOBQZGXSRSNMOF-AWSUPERCSA-N. The full InChI is InChI=1S/C29H41F2NO/c1-3-5-7-9-11-13-15-24-16-18-25(19-17-24)23-32-26-20-21-27(29(31)28(26)30)33-22-14-12-10-8-6-4-2/h16-21,23H,3-15,22H2,1-2H3/b32-23+.
What are the key properties of N-(2,3-difluoro-4-octoxyphenyl)-1-(4-octylphenyl)methanimine?
N-(2,3-difluoro-4-octoxyphenyl)-1-(4-octylphenyl)methanimine has a molecular weight of 457.65 g/mol, XLogP of 9.36, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-difluoro-4-octoxyphenyl)-1-(4-octylphenyl)methanimine is sourced from PubChem (CID 19103743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).