1-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methanimidoyl-1-N,3-N-dimethylbenzene-1,3-diamine

C19H18F3N5O — CID 167496910

IUPAC1-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methanimidoyl-1-N,3-N-dimethylbenzene-1,3-diamine
SMILES[H]/N=C/c1ccc(N(C)Cc2ccc(-c3nnc(C(F)F)o3)cc2F)cc1NC
InChIInChI=1S/C19H18F3N5O/c1-24-16-8-14(6-5-12(16)9-23)27(2)10-13-4-3-11(7-15(13)20)18-25-26-19(28-18)17(21)22/h3-9,17,23-24H,10H2,1-2H3/b23-9+
InChIKeyURILSWGHGRNTIU-NUGSKGIGSA-N
MW389.38 g/mol
LogP4.49
Rot. Bonds7

About 1-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methanimidoyl-1-N,3-N-dimethylbenzene-1,3-diamine

1-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methanimidoyl-1-N,3-N-dimethylbenzene-1,3-diamine (PubChem CID 167496910) has the molecular formula C19H18F3N5O and a molecular weight of 389.38 g/mol. Its IUPAC name is 1-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methanimidoyl-1-N,3-N-dimethylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methanimidoyl-1-N,3-N-dimethylbenzene-1,3-diamine
PubChem CID167496910
Molecular FormulaC19H18F3N5O
Molecular Weight389.38 g/mol
Exact Mass389.15
IUPAC Name1-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methanimidoyl-1-N,3-N-dimethylbenzene-1,3-diamine
SMILES[H]/N=C/c1ccc(N(C)Cc2ccc(-c3nnc(C(F)F)o3)cc2F)cc1NC
InChIInChI=1S/C19H18F3N5O/c1-24-16-8-14(6-5-12(16)9-23)27(2)10-13-4-3-11(7-15(13)20)18-25-26-19(28-18)17(21)22/h3-9,17,23-24H,10H2,1-2H3/b23-9+
InChIKeyURILSWGHGRNTIU-NUGSKGIGSA-N
XLogP4.49
TPSA78.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylhydroxylamine
CID 126545799
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-methylaniline
CID 171831931
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide
CID 126508294
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-4-propan-2-ylpiperazine-1-sulfonamide
CID 126508872
2-[4-[bromo(dideuterio)methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 169049732
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)thiomorpholine-4-sulfonamide
CID 171514000
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)methanesulfonamide
CID 126507804
2-(difluoromethyl)-5-(3-fluoro-4-methylphenyl)-1,3,4-oxadiazole
CID 126507083
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,3-dihydro-1,3-benzoxazol-6-yl)methanesulfinamide
CID 145238948
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2-methoxyphenyl)methanesulfonamide
CID 126506467
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-oxo-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)-1,4-thiazinane-4-carboxamide
CID 167496997
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[(1-ethylpiperidin-4-yl)-methylamino]phenyl]formamide
CID 155729304

Frequently Asked Questions

What is the IUPAC name of 1-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methanimidoyl-1-N,3-N-dimethylbenzene-1,3-diamine?
The IUPAC name of 1-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methanimidoyl-1-N,3-N-dimethylbenzene-1,3-diamine (CID 167496910) is 1-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methanimidoyl-1-N,3-N-dimethylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methanimidoyl-1-N,3-N-dimethylbenzene-1,3-diamine?
The canonical SMILES for 1-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methanimidoyl-1-N,3-N-dimethylbenzene-1,3-diamine is [H]/N=C/c1ccc(N(C)Cc2ccc(-c3nnc(C(F)F)o3)cc2F)cc1NC.
What is the InChIKey of 1-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methanimidoyl-1-N,3-N-dimethylbenzene-1,3-diamine?
The InChIKey is URILSWGHGRNTIU-NUGSKGIGSA-N. The full InChI is InChI=1S/C19H18F3N5O/c1-24-16-8-14(6-5-12(16)9-23)27(2)10-13-4-3-11(7-15(13)20)18-25-26-19(28-18)17(21)22/h3-9,17,23-24H,10H2,1-2H3/b23-9+.
What are the key properties of 1-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methanimidoyl-1-N,3-N-dimethylbenzene-1,3-diamine?
1-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methanimidoyl-1-N,3-N-dimethylbenzene-1,3-diamine has a molecular weight of 389.38 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methanimidoyl-1-N,3-N-dimethylbenzene-1,3-diamine is sourced from PubChem (CID 167496910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).