3-[(2,2-difluoroethylamino)methyl]-5-fluorobenzonitrile

C10H9F3N2 — CID 115406565

IUPAC3-[(2,2-difluoroethylamino)methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(CNCC(F)F)c1
InChIInChI=1S/C10H9F3N2/c11-9-2-7(4-14)1-8(3-9)5-15-6-10(12)13/h1-3,10,15H,5-6H2
InChIKeyQZUFNLWNWXZMPI-UHFFFAOYSA-N
MW214.19 g/mol
LogP2.05
Rot. Bonds4

About 3-[(2,2-difluoroethylamino)methyl]-5-fluorobenzonitrile

3-[(2,2-difluoroethylamino)methyl]-5-fluorobenzonitrile (PubChem CID 115406565) has the molecular formula C10H9F3N2 and a molecular weight of 214.19 g/mol. Its IUPAC name is 3-[(2,2-difluoroethylamino)methyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2,2-difluoroethylamino)methyl]-5-fluorobenzonitrile
PubChem CID115406565
Molecular FormulaC10H9F3N2
Molecular Weight214.19 g/mol
Exact Mass214.07
IUPAC Name3-[(2,2-difluoroethylamino)methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(CNCC(F)F)c1
InChIInChI=1S/C10H9F3N2/c11-9-2-7(4-14)1-8(3-9)5-15-6-10(12)13/h1-3,10,15H,5-6H2
InChIKeyQZUFNLWNWXZMPI-UHFFFAOYSA-N
XLogP2.05
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 114331852
3-fluoro-5-[(octylamino)methyl]benzonitrile
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CID 60921890
4-[(3-cyano-5-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107789450
3-[(2-bromo-5-fluoroanilino)methyl]-5-fluorobenzonitrile
CID 107636086
tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]acetate
CID 163733244
3-fluoro-5-[(piperidin-1-ylamino)methyl]benzonitrile
CID 83013871
5-[(2,2-difluoroethylamino)methyl]thiophene-3-carbonitrile
CID 115405928
3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-5-fluorobenzonitrile
CID 106047103
3-fluoro-5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106417301
3-fluoro-5-[[(4-methylpiperazin-1-yl)amino]methyl]benzonitrile
CID 83021249
3-fluoro-5-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzonitrile
CID 106045301

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluoroethylamino)methyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[(2,2-difluoroethylamino)methyl]-5-fluorobenzonitrile (CID 115406565) is 3-[(2,2-difluoroethylamino)methyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(2,2-difluoroethylamino)methyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(2,2-difluoroethylamino)methyl]-5-fluorobenzonitrile is N#Cc1cc(F)cc(CNCC(F)F)c1.
What is the InChIKey of 3-[(2,2-difluoroethylamino)methyl]-5-fluorobenzonitrile?
The InChIKey is QZUFNLWNWXZMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2/c11-9-2-7(4-14)1-8(3-9)5-15-6-10(12)13/h1-3,10,15H,5-6H2.
What are the key properties of 3-[(2,2-difluoroethylamino)methyl]-5-fluorobenzonitrile?
3-[(2,2-difluoroethylamino)methyl]-5-fluorobenzonitrile has a molecular weight of 214.19 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluoroethylamino)methyl]-5-fluorobenzonitrile is sourced from PubChem (CID 115406565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).