2-fluoro-4-[4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]phenyl]benzonitrile

C23H24FNO3 — CID 59790919

IUPAC2-fluoro-4-[4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C3CCC(OCOCC4CO4)CC3)cc2)cc1F
InChIInChI=1S/C23H24FNO3/c24-23-11-19(5-6-20(23)12-25)18-3-1-16(2-4-18)17-7-9-21(10-8-17)28-15-26-13-22-14-27-22/h1-6,11,17,21-22H,7-10,13-15H2
InChIKeyTULPRBGTNAVMBP-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.78
Rot. Bonds7

About 2-fluoro-4-[4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]phenyl]benzonitrile

2-fluoro-4-[4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]phenyl]benzonitrile (PubChem CID 59790919) has the molecular formula C23H24FNO3 and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-fluoro-4-[4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]phenyl]benzonitrile
PubChem CID59790919
Molecular FormulaC23H24FNO3
Molecular Weight381.45 g/mol
Exact Mass381.17
IUPAC Name2-fluoro-4-[4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C3CCC(OCOCC4CO4)CC3)cc2)cc1F
InChIInChI=1S/C23H24FNO3/c24-23-11-19(5-6-20(23)12-25)18-3-1-16(2-4-18)17-7-9-21(10-8-17)28-15-26-13-22-14-27-22/h1-6,11,17,21-22H,7-10,13-15H2
InChIKeyTULPRBGTNAVMBP-UHFFFAOYSA-N
XLogP4.78
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane
CID 59791128
2-[[4-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane
CID 59790578
4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzonitrile
CID 59790548
2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethoxymethyl]oxirane
CID 59790951
2-[[4-(4-chlorophenyl)cyclohexyl]oxymethoxymethyl]oxirane
CID 59791027
[4-(4-cyanophenyl)phenyl] 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate
CID 59790764
2-[[4-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]oxymethoxymethyl]oxirane
CID 59790931
2-[[4-(4-fluorophenyl)cyclohexyl]oxymethyl]oxirane
CID 59790559
2-fluoro-4-[4-[4-(5-fluoropent-4-enyl)cyclohexyl]phenyl]benzonitrile
CID 54368056
4-[4-[4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexyl]phenyl]benzonitrile;4-[4-[4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexyl]phenyl]benzonitrile
CID 91582864
(4-cyano-3,5-difluorophenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate
CID 59790594
2-[[4-[4-[2-[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenyl]ethynyl]phenyl]phenoxy]methoxymethyl]oxirane
CID 59790608

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]phenyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]phenyl]benzonitrile (CID 59790919) is 2-fluoro-4-[4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]phenyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]phenyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(C3CCC(OCOCC4CO4)CC3)cc2)cc1F.
What is the InChIKey of 2-fluoro-4-[4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]phenyl]benzonitrile?
The InChIKey is TULPRBGTNAVMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO3/c24-23-11-19(5-6-20(23)12-25)18-3-1-16(2-4-18)17-7-9-21(10-8-17)28-15-26-13-22-14-27-22/h1-6,11,17,21-22H,7-10,13-15H2.
What are the key properties of 2-fluoro-4-[4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]phenyl]benzonitrile?
2-fluoro-4-[4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]phenyl]benzonitrile has a molecular weight of 381.45 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]phenyl]benzonitrile is sourced from PubChem (CID 59790919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).