2-(4-bromo-3-methylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetonitrile

C17H16BrFN2O2 — CID 90889600

IUPAC2-(4-bromo-3-methylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetonitrile
SMILESCOc1cc(F)c(C(C#N)Nc2ccc(Br)c(C)c2)cc1OC
InChIInChI=1S/C17H16BrFN2O2/c1-10-6-11(4-5-13(10)18)21-15(9-20)12-7-16(22-2)17(23-3)8-14(12)19/h4-8,15,21H,1-3H3
InChIKeyDLFLRIALOUPWFP-UHFFFAOYSA-N
MW379.23 g/mol
LogP4.59
Rot. Bonds5

About 2-(4-bromo-3-methylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetonitrile

2-(4-bromo-3-methylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetonitrile (PubChem CID 90889600) has the molecular formula C17H16BrFN2O2 and a molecular weight of 379.23 g/mol. Its IUPAC name is 2-(4-bromo-3-methylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-3-methylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetonitrile
PubChem CID90889600
Molecular FormulaC17H16BrFN2O2
Molecular Weight379.23 g/mol
Exact Mass378.04
IUPAC Name2-(4-bromo-3-methylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetonitrile
SMILESCOc1cc(F)c(C(C#N)Nc2ccc(Br)c(C)c2)cc1OC
InChIInChI=1S/C17H16BrFN2O2/c1-10-6-11(4-5-13(10)18)21-15(9-20)12-7-16(22-2)17(23-3)8-14(12)19/h4-8,15,21H,1-3H3
InChIKeyDLFLRIALOUPWFP-UHFFFAOYSA-N
XLogP4.59
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-Bromophenyl)veratrylamine
CID 766065
1-(4-Bromo-3-methyl-phenyl)-3-[2-(2,3-dimethoxyphenyl)ethyl]thiourea
CID 5103064
N-[1-(3,4-dimethoxyphenyl)but-3-enyl]aniline
CID 2772055
N-(2-bromo-4,5-dimethoxybenzyl)-2,5-dimethylaniline
CID 1115740
N-(4-bromophenyl)-1-(3,4-dimethoxybenzyl)piperidin-4-amine
CID 4033871
4-[[(2-bromo-4,5-dimethoxyphenyl)methylamino]methyl]-N,N-dimethylaniline
CID 27657034
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-methylaniline
CID 720553
4-bromo-N-(3-ethoxy-4-methoxybenzyl)aniline
CID 791898
4-bromo-N-[1-(4-methoxyphenyl)but-3-enyl]aniline
CID 139240301
2-(3,4-Dimethoxyphenyl)-2-(phenylamino)acetonitrile
CID 10730614
2-[(3,4-Dimethoxyphenyl)methylamino]-6-fluorobenzonitrile
CID 4792985
1-(4-Bromophenyl)-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]urea
CID 16359994

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetonitrile?
The IUPAC name of 2-(4-bromo-3-methylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetonitrile (CID 90889600) is 2-(4-bromo-3-methylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(4-bromo-3-methylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetonitrile?
The canonical SMILES for 2-(4-bromo-3-methylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetonitrile is COc1cc(F)c(C(C#N)Nc2ccc(Br)c(C)c2)cc1OC.
What is the InChIKey of 2-(4-bromo-3-methylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetonitrile?
The InChIKey is DLFLRIALOUPWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2O2/c1-10-6-11(4-5-13(10)18)21-15(9-20)12-7-16(22-2)17(23-3)8-14(12)19/h4-8,15,21H,1-3H3.
What are the key properties of 2-(4-bromo-3-methylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetonitrile?
2-(4-bromo-3-methylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetonitrile has a molecular weight of 379.23 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetonitrile is sourced from PubChem (CID 90889600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).