2-(aminomethyl)-3,6-difluorobenzonitrile

C8H6F2N2 — CID 118991249

IUPAC2-(aminomethyl)-3,6-difluorobenzonitrile
SMILESN#Cc1c(F)ccc(F)c1CN
InChIInChI=1S/C8H6F2N2/c9-7-1-2-8(10)6(4-12)5(7)3-11/h1-2H,3,11H2
InChIKeyVRDFGUFGPYJUAX-UHFFFAOYSA-N
MW168.15 g/mol
LogP1.30
Rot. Bonds1

About 2-(aminomethyl)-3,6-difluorobenzonitrile

2-(aminomethyl)-3,6-difluorobenzonitrile (PubChem CID 118991249) has the molecular formula C8H6F2N2 and a molecular weight of 168.15 g/mol. Its IUPAC name is 2-(aminomethyl)-3,6-difluorobenzonitrile.

Molecular Properties

Compound Name2-(aminomethyl)-3,6-difluorobenzonitrile
PubChem CID118991249
Molecular FormulaC8H6F2N2
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Name2-(aminomethyl)-3,6-difluorobenzonitrile
SMILESN#Cc1c(F)ccc(F)c1CN
InChIInChI=1S/C8H6F2N2/c9-7-1-2-8(10)6(4-12)5(7)3-11/h1-2H,3,11H2
InChIKeyVRDFGUFGPYJUAX-UHFFFAOYSA-N
XLogP1.30
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-6-bromo-3-fluorobenzonitrile
CID 171013972
2-[2-(chloromethyl)-3-cyano-4-fluorophenyl]acetic acid
CID 131291095
(3,6-difluoro-2-iodophenyl)methanamine
CID 171014963
3,6-difluoro-2-hydroxybenzonitrile
CID 45083150
(2-bromo-3,6-difluorophenyl)methanamine
CID 124707320
cyclopentanol;2-cyclopentyloxy-6-fluorobenzonitrile;(2-cyclopentyloxy-6-fluorophenyl)methanamine;2,6-difluorobenzonitrile
CID 164953213
3-fluoro-2-(hydroxymethyl)-6-iodobenzonitrile
CID 131342076
3,6-bis(aminomethyl)benzene-1,2-dicarbonitrile
CID 70206262
6-fluoro-2-iodo-3-sulfanylbenzonitrile
CID 171022244
ethyl 2-(2-cyano-3-fluoro-6-methylphenyl)acetate
CID 134615064
6-amino-2-cyano-3-fluorobenzoic acid
CID 171011234
ethyl 2-(2-cyano-6-fluoro-3-hydroxyphenyl)acetate
CID 134653675

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3,6-difluorobenzonitrile?
The IUPAC name of 2-(aminomethyl)-3,6-difluorobenzonitrile (CID 118991249) is 2-(aminomethyl)-3,6-difluorobenzonitrile.
What is the SMILES notation for 2-(aminomethyl)-3,6-difluorobenzonitrile?
The canonical SMILES for 2-(aminomethyl)-3,6-difluorobenzonitrile is N#Cc1c(F)ccc(F)c1CN.
What is the InChIKey of 2-(aminomethyl)-3,6-difluorobenzonitrile?
The InChIKey is VRDFGUFGPYJUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N2/c9-7-1-2-8(10)6(4-12)5(7)3-11/h1-2H,3,11H2.
What are the key properties of 2-(aminomethyl)-3,6-difluorobenzonitrile?
2-(aminomethyl)-3,6-difluorobenzonitrile has a molecular weight of 168.15 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3,6-difluorobenzonitrile is sourced from PubChem (CID 118991249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).