4-[[4-[[4-[(4-cyanophenoxy)-difluoromethyl]-3-fluorophenyl]methyl]-2-fluorophenyl]-difluoromethoxy]benzonitrile;methanediamine

C30H22F6N4O2 — CID 162219533

IUPAC4-[[4-[[4-[(4-cyanophenoxy)-difluoromethyl]-3-fluorophenyl]methyl]-2-fluorophenyl]-difluoromethoxy]benzonitrile;methanediamine
SMILESN#Cc1ccc(OC(F)(F)c2ccc(Cc3ccc(C(F)(F)Oc4ccc(C#N)cc4)c(F)c3)cc2F)cc1.NCN
InChIInChI=1S/C29H16F6N2O2.CH6N2/c30-26-14-20(5-11-24(26)28(32,33)38-22-7-1-18(16-36)2-8-22)13-21-6-12-25(27(31)15-21)29(34,35)39-23-9-3-19(17-37)4-10-23;2-1-3/h1-12,14-15H,13H2;1-3H2
InChIKeyZTXWTCIOKPQDPF-UHFFFAOYSA-N
MW584.52 g/mol
LogP6.42
Rot. Bonds8

About 4-[[4-[[4-[(4-cyanophenoxy)-difluoromethyl]-3-fluorophenyl]methyl]-2-fluorophenyl]-difluoromethoxy]benzonitrile;methanediamine

4-[[4-[[4-[(4-cyanophenoxy)-difluoromethyl]-3-fluorophenyl]methyl]-2-fluorophenyl]-difluoromethoxy]benzonitrile;methanediamine (PubChem CID 162219533) has the molecular formula C30H22F6N4O2 and a molecular weight of 584.52 g/mol. Its IUPAC name is 4-[[4-[[4-[(4-cyanophenoxy)-difluoromethyl]-3-fluorophenyl]methyl]-2-fluorophenyl]-difluoromethoxy]benzonitrile;methanediamine.

Molecular Properties

Compound Name4-[[4-[[4-[(4-cyanophenoxy)-difluoromethyl]-3-fluorophenyl]methyl]-2-fluorophenyl]-difluoromethoxy]benzonitrile;methanediamine
PubChem CID162219533
Molecular FormulaC30H22F6N4O2
Molecular Weight584.52 g/mol
Exact Mass584.16
IUPAC Name4-[[4-[[4-[(4-cyanophenoxy)-difluoromethyl]-3-fluorophenyl]methyl]-2-fluorophenyl]-difluoromethoxy]benzonitrile;methanediamine
SMILESN#Cc1ccc(OC(F)(F)c2ccc(Cc3ccc(C(F)(F)Oc4ccc(C#N)cc4)c(F)c3)cc2F)cc1.NCN
InChIInChI=1S/C29H16F6N2O2.CH6N2/c30-26-14-20(5-11-24(26)28(32,33)38-22-7-1-18(16-36)2-8-22)13-21-6-12-25(27(31)15-21)29(34,35)39-23-9-3-19(17-37)4-10-23;2-1-3/h1-12,14-15H,13H2;1-3H2
InChIKeyZTXWTCIOKPQDPF-UHFFFAOYSA-N
XLogP6.42
TPSA118.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.52
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzonitrile
CID 57354954
4-[[4-[(E)-but-2-enyl]-2-cyclohexylphenyl]-difluoromethoxy]benzonitrile
CID 67594919
4-[difluoro-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]methoxy]-2,6-difluorobenzonitrile
CID 70176548
5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluorobenzene
CID 54461993
4-[(4-bromo-2-fluorophenyl)-difluoromethoxy]-2,6-difluorobenzonitrile
CID 142292246
4-[chloro(difluoro)methoxy]benzonitrile
CID 13315043
5-[[4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 129037507
4-[4-[1,1-difluoro-8-[3-fluoro-4-(4-methylphenyl)phenyl]octoxy]phenyl]benzonitrile
CID 134602728
6-[difluoro-(2-fluoro-4-propylphenyl)methoxy]-1,2,3-trifluoronaphthalene
CID 139854299
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzonitrile
CID 134956845
4-[[4-(aminomethyl)-2-fluorophenoxy]methyl]benzonitrile
CID 107686277
4-[[3-(trifluoromethyl)phenyl]methyl]benzonitrile
CID 162534916

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[(4-cyanophenoxy)-difluoromethyl]-3-fluorophenyl]methyl]-2-fluorophenyl]-difluoromethoxy]benzonitrile;methanediamine?
The IUPAC name of 4-[[4-[[4-[(4-cyanophenoxy)-difluoromethyl]-3-fluorophenyl]methyl]-2-fluorophenyl]-difluoromethoxy]benzonitrile;methanediamine (CID 162219533) is 4-[[4-[[4-[(4-cyanophenoxy)-difluoromethyl]-3-fluorophenyl]methyl]-2-fluorophenyl]-difluoromethoxy]benzonitrile;methanediamine.
What is the SMILES notation for 4-[[4-[[4-[(4-cyanophenoxy)-difluoromethyl]-3-fluorophenyl]methyl]-2-fluorophenyl]-difluoromethoxy]benzonitrile;methanediamine?
The canonical SMILES for 4-[[4-[[4-[(4-cyanophenoxy)-difluoromethyl]-3-fluorophenyl]methyl]-2-fluorophenyl]-difluoromethoxy]benzonitrile;methanediamine is N#Cc1ccc(OC(F)(F)c2ccc(Cc3ccc(C(F)(F)Oc4ccc(C#N)cc4)c(F)c3)cc2F)cc1.NCN.
What is the InChIKey of 4-[[4-[[4-[(4-cyanophenoxy)-difluoromethyl]-3-fluorophenyl]methyl]-2-fluorophenyl]-difluoromethoxy]benzonitrile;methanediamine?
The InChIKey is ZTXWTCIOKPQDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F6N2O2.CH6N2/c30-26-14-20(5-11-24(26)28(32,33)38-22-7-1-18(16-36)2-8-22)13-21-6-12-25(27(31)15-21)29(34,35)39-23-9-3-19(17-37)4-10-23;2-1-3/h1-12,14-15H,13H2;1-3H2.
What are the key properties of 4-[[4-[[4-[(4-cyanophenoxy)-difluoromethyl]-3-fluorophenyl]methyl]-2-fluorophenyl]-difluoromethoxy]benzonitrile;methanediamine?
4-[[4-[[4-[(4-cyanophenoxy)-difluoromethyl]-3-fluorophenyl]methyl]-2-fluorophenyl]-difluoromethoxy]benzonitrile;methanediamine has a molecular weight of 584.52 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[(4-cyanophenoxy)-difluoromethyl]-3-fluorophenyl]methyl]-2-fluorophenyl]-difluoromethoxy]benzonitrile;methanediamine is sourced from PubChem (CID 162219533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).