3-(aminomethyl)-2-fluoro-4-methoxybenzonitrile

C9H9FN2O — CID 154659665

IUPAC3-(aminomethyl)-2-fluoro-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(F)c1CN
InChIInChI=1S/C9H9FN2O/c1-13-8-3-2-6(4-11)9(10)7(8)5-12/h2-3H,5,12H2,1H3
InChIKeyQCDNXNXTNSBAHZ-UHFFFAOYSA-N
MW180.18 g/mol
LogP1.16
Rot. Bonds2

About 3-(aminomethyl)-2-fluoro-4-methoxybenzonitrile

3-(aminomethyl)-2-fluoro-4-methoxybenzonitrile (PubChem CID 154659665) has the molecular formula C9H9FN2O and a molecular weight of 180.18 g/mol. Its IUPAC name is 3-(aminomethyl)-2-fluoro-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-(aminomethyl)-2-fluoro-4-methoxybenzonitrile
PubChem CID154659665
Molecular FormulaC9H9FN2O
Molecular Weight180.18 g/mol
Exact Mass180.07
IUPAC Name3-(aminomethyl)-2-fluoro-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(F)c1CN
InChIInChI=1S/C9H9FN2O/c1-13-8-3-2-6(4-11)9(10)7(8)5-12/h2-3H,5,12H2,1H3
InChIKeyQCDNXNXTNSBAHZ-UHFFFAOYSA-N
XLogP1.16
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 ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-3-iodo-4-methoxybenzonitrile
CID 131285926
2-(aminomethyl)-6-cyano-3-methoxybenzoic acid
CID 134651893
2-fluoro-3-formyl-4-methoxybenzonitrile
CID 131267747
methyl 2-[2-(aminomethyl)-3-cyano-6-methoxyphenyl]acetate
CID 134640491
5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
CID 71756830
3-cyano-2-fluoro-6-methoxybenzoyl chloride
CID 171022041
N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]formamide
CID 135369624
3-(bromomethyl)-2-hydroxy-4-methoxybenzonitrile
CID 176569759
4-bromo-2-fluoro-3-(methoxymethyl)benzonitrile
CID 170557800
2,3-difluoro-4-(2-methoxyethoxy)benzonitrile
CID 167407689
(2-ethyl-3,6-dimethoxyphenyl)methanamine
CID 84666315
2,4-difluoro-3-methoxybenzonitrile
CID 3862763

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2-fluoro-4-methoxybenzonitrile?
The IUPAC name of 3-(aminomethyl)-2-fluoro-4-methoxybenzonitrile (CID 154659665) is 3-(aminomethyl)-2-fluoro-4-methoxybenzonitrile.
What is the SMILES notation for 3-(aminomethyl)-2-fluoro-4-methoxybenzonitrile?
The canonical SMILES for 3-(aminomethyl)-2-fluoro-4-methoxybenzonitrile is COc1ccc(C#N)c(F)c1CN.
What is the InChIKey of 3-(aminomethyl)-2-fluoro-4-methoxybenzonitrile?
The InChIKey is QCDNXNXTNSBAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O/c1-13-8-3-2-6(4-11)9(10)7(8)5-12/h2-3H,5,12H2,1H3.
What are the key properties of 3-(aminomethyl)-2-fluoro-4-methoxybenzonitrile?
3-(aminomethyl)-2-fluoro-4-methoxybenzonitrile has a molecular weight of 180.18 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2-fluoro-4-methoxybenzonitrile is sourced from PubChem (CID 154659665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).