5-amino-4-fluoro-2-(methoxymethyl)benzonitrile

C9H9FN2O — CID 125426880

IUPAC5-amino-4-fluoro-2-(methoxymethyl)benzonitrile
SMILESCOCc1cc(F)c(N)cc1C#N
InChIInChI=1S/C9H9FN2O/c1-13-5-7-2-8(10)9(12)3-6(7)4-11/h2-3H,5,12H2,1H3
InChIKeyMLKWTHASXINQEI-UHFFFAOYSA-N
MW180.18 g/mol
LogP1.43
Rot. Bonds2

About 5-amino-4-fluoro-2-(methoxymethyl)benzonitrile

5-amino-4-fluoro-2-(methoxymethyl)benzonitrile (PubChem CID 125426880) has the molecular formula C9H9FN2O and a molecular weight of 180.18 g/mol. Its IUPAC name is 5-amino-4-fluoro-2-(methoxymethyl)benzonitrile.

Molecular Properties

Compound Name5-amino-4-fluoro-2-(methoxymethyl)benzonitrile
PubChem CID125426880
Molecular FormulaC9H9FN2O
Molecular Weight180.18 g/mol
Exact Mass180.07
IUPAC Name5-amino-4-fluoro-2-(methoxymethyl)benzonitrile
SMILESCOCc1cc(F)c(N)cc1C#N
InChIInChI=1S/C9H9FN2O/c1-13-5-7-2-8(10)9(12)3-6(7)4-11/h2-3H,5,12H2,1H3
InChIKeyMLKWTHASXINQEI-UHFFFAOYSA-N
XLogP1.43
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 51.43
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

5-fluoro-4-methoxy-2-(methoxymethyl)benzonitrile
CID 117284977
2-fluoro-4-methoxy-5-(methoxymethyl)benzonitrile
CID 117284978
2-fluoro-4-(methoxymethyl)benzonitrile
CID 117276304
4-(aminomethyl)-2-(methoxymethyl)benzonitrile
CID 58079864
4-(methoxymethyl)thiophene-3-carbonitrile
CID 82416850
3,6-difluoro-5-(methoxymethyl)pyridin-2-amine
CID 171649971
3,5-difluoro-4-(methoxymethyl)benzonitrile
CID 117279334
4-fluoro-2-(methoxymethyl)aniline;hydrochloride
CID 75481190
ethane;methyl 4-cyano-3-(methoxymethyl)benzoate
CID 144882044
2-[2,6-difluoro-3-(methoxymethyl)phenyl]acetonitrile
CID 117286623
5-amino-4-bromo-2-fluorobenzonitrile
CID 53415061
4-amino-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 170900456

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-fluoro-2-(methoxymethyl)benzonitrile?
The IUPAC name of 5-amino-4-fluoro-2-(methoxymethyl)benzonitrile (CID 125426880) is 5-amino-4-fluoro-2-(methoxymethyl)benzonitrile.
What is the SMILES notation for 5-amino-4-fluoro-2-(methoxymethyl)benzonitrile?
The canonical SMILES for 5-amino-4-fluoro-2-(methoxymethyl)benzonitrile is COCc1cc(F)c(N)cc1C#N.
What is the InChIKey of 5-amino-4-fluoro-2-(methoxymethyl)benzonitrile?
The InChIKey is MLKWTHASXINQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O/c1-13-5-7-2-8(10)9(12)3-6(7)4-11/h2-3H,5,12H2,1H3.
What are the key properties of 5-amino-4-fluoro-2-(methoxymethyl)benzonitrile?
5-amino-4-fluoro-2-(methoxymethyl)benzonitrile has a molecular weight of 180.18 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-fluoro-2-(methoxymethyl)benzonitrile is sourced from PubChem (CID 125426880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).