3-amino-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]benzonitrile

C16H13F3N2O — CID 154648108

IUPAC3-amino-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]benzonitrile
SMILESCc1c(N)cc(C#N)cc1Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C16H13F3N2O/c1-10-13(6-11(9-20)7-14(10)21)8-12-4-2-3-5-15(12)22-16(17,18)19/h2-7H,8,21H2,1H3
InChIKeyPMUMRXISNFBVGE-UHFFFAOYSA-N
MW306.29 g/mol
LogP3.94
Rot. Bonds3

About 3-amino-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]benzonitrile

3-amino-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]benzonitrile (PubChem CID 154648108) has the molecular formula C16H13F3N2O and a molecular weight of 306.29 g/mol. Its IUPAC name is 3-amino-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]benzonitrile.

Molecular Properties

Compound Name3-amino-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]benzonitrile
PubChem CID154648108
Molecular FormulaC16H13F3N2O
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Name3-amino-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]benzonitrile
SMILESCc1c(N)cc(C#N)cc1Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C16H13F3N2O/c1-10-13(6-11(9-20)7-14(10)21)8-12-4-2-3-5-15(12)22-16(17,18)19/h2-7H,8,21H2,1H3
InChIKeyPMUMRXISNFBVGE-UHFFFAOYSA-N
XLogP3.94
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(trifluoromethoxy)phenyl]propanenitrile
CID 53434364
3-[2-methyl-3-(trifluoromethoxy)phenyl]propanenitrile
CID 134621531
ethane;1-ethyl-2-(trifluoromethoxy)benzene
CID 177219375
4-(aminomethyl)-3-(trifluoromethoxy)benzonitrile
CID 46912351
3-methoxy-5-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 172989952
2-[2-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile
CID 11391442
3-fluoro-5-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 134626601
CID 142546618
CID 142546618
2-(trifluoromethoxy)aniline;dihydrochloride
CID 69022411
1-chloro-4-[[2-(trifluoromethoxy)phenyl]methyl]benzene
CID 141398456
3-chloro-5-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 134629802
2,2-dimethyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propanenitrile
CID 104587087

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]benzonitrile?
The IUPAC name of 3-amino-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]benzonitrile (CID 154648108) is 3-amino-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]benzonitrile.
What is the SMILES notation for 3-amino-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]benzonitrile?
The canonical SMILES for 3-amino-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]benzonitrile is Cc1c(N)cc(C#N)cc1Cc1ccccc1OC(F)(F)F.
What is the InChIKey of 3-amino-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]benzonitrile?
The InChIKey is PMUMRXISNFBVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O/c1-10-13(6-11(9-20)7-14(10)21)8-12-4-2-3-5-15(12)22-16(17,18)19/h2-7H,8,21H2,1H3.
What are the key properties of 3-amino-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]benzonitrile?
3-amino-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]benzonitrile has a molecular weight of 306.29 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]benzonitrile is sourced from PubChem (CID 154648108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).