4-amino-2-methoxy-6-(trifluoromethyl)benzonitrile

C9H7F3N2O — CID 122362317

IUPAC4-amino-2-methoxy-6-(trifluoromethyl)benzonitrile
SMILESCOc1cc(N)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C9H7F3N2O/c1-15-8-3-5(14)2-7(6(8)4-13)9(10,11)12/h2-3H,14H2,1H3
InChIKeyIMAXAJZAWVCLTA-UHFFFAOYSA-N
MW216.16 g/mol
LogP2.17
Rot. Bonds1

About 4-amino-2-methoxy-6-(trifluoromethyl)benzonitrile

4-amino-2-methoxy-6-(trifluoromethyl)benzonitrile (PubChem CID 122362317) has the molecular formula C9H7F3N2O and a molecular weight of 216.16 g/mol. Its IUPAC name is 4-amino-2-methoxy-6-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-amino-2-methoxy-6-(trifluoromethyl)benzonitrile
PubChem CID122362317
Molecular FormulaC9H7F3N2O
Molecular Weight216.16 g/mol
Exact Mass216.05
IUPAC Name4-amino-2-methoxy-6-(trifluoromethyl)benzonitrile
SMILESCOc1cc(N)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C9H7F3N2O/c1-15-8-3-5(14)2-7(6(8)4-13)9(10,11)12/h2-3H,14H2,1H3
InChIKeyIMAXAJZAWVCLTA-UHFFFAOYSA-N
XLogP2.17
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 52.17
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

4-methoxy-3,5-bis(trifluoromethyl)aniline
CID 134640581
4-amino-2-(cyanomethyl)-6-methoxybenzonitrile
CID 171012920
4-methoxy-2,5-bis(trifluoromethyl)benzonitrile
CID 119008587
6-amino-4-methoxy-2-(trifluoromethoxy)pyridine-3-carbonitrile
CID 131504220
2-cyano-5-methoxy-3-(trifluoromethyl)benzamide
CID 171031275
2-amino-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 162577106
5-methoxy-2,4-bis(trifluoromethyl)aniline
CID 134640552
2-methoxy-5-(trifluoromethyl)benzene-1,4-diamine
CID 162535431
4-(aminomethyl)-2,6-bis(trifluoromethyl)benzonitrile
CID 134623563
5-bromo-4-methoxy-2-(trifluoromethyl)benzonitrile
CID 117449217
5-chloro-4-methoxy-2-(trifluoromethyl)benzonitrile
CID 117343806
3-chloro-4-methoxy-5-(trifluoromethyl)aniline
CID 131188893

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methoxy-6-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-amino-2-methoxy-6-(trifluoromethyl)benzonitrile (CID 122362317) is 4-amino-2-methoxy-6-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-amino-2-methoxy-6-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-amino-2-methoxy-6-(trifluoromethyl)benzonitrile is COc1cc(N)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 4-amino-2-methoxy-6-(trifluoromethyl)benzonitrile?
The InChIKey is IMAXAJZAWVCLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O/c1-15-8-3-5(14)2-7(6(8)4-13)9(10,11)12/h2-3H,14H2,1H3.
What are the key properties of 4-amino-2-methoxy-6-(trifluoromethyl)benzonitrile?
4-amino-2-methoxy-6-(trifluoromethyl)benzonitrile has a molecular weight of 216.16 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methoxy-6-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 122362317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).