4-(1-amino-2,2-difluoroethyl)benzonitrile

C9H8F2N2 — CID 130062082

IUPAC4-(1-amino-2,2-difluoroethyl)benzonitrile
SMILESN#Cc1ccc(C(N)C(F)F)cc1
InChIInChI=1S/C9H8F2N2/c10-9(11)8(13)7-3-1-6(5-12)2-4-7/h1-4,8-9H,13H2
InChIKeyOZMYLYYWUBWVPB-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.82
Rot. Bonds2

About 4-(1-amino-2,2-difluoroethyl)benzonitrile

4-(1-amino-2,2-difluoroethyl)benzonitrile (PubChem CID 130062082) has the molecular formula C9H8F2N2 and a molecular weight of 182.17 g/mol. Its IUPAC name is 4-(1-amino-2,2-difluoroethyl)benzonitrile.

Molecular Properties

Compound Name4-(1-amino-2,2-difluoroethyl)benzonitrile
PubChem CID130062082
Molecular FormulaC9H8F2N2
Molecular Weight182.17 g/mol
Exact Mass182.07
IUPAC Name4-(1-amino-2,2-difluoroethyl)benzonitrile
SMILESN#Cc1ccc(C(N)C(F)F)cc1
InChIInChI=1S/C9H8F2N2/c10-9(11)8(13)7-3-1-6(5-12)2-4-7/h1-4,8-9H,13H2
InChIKeyOZMYLYYWUBWVPB-UHFFFAOYSA-N
XLogP1.82
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1R)-1-amino-3,3-difluoropropyl]benzonitrile
CID 131626102
4-(1-aminoethyl)benzonitrile
CID 11544790
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[(1S)-1-amino-3-fluoropropyl]benzonitrile;hydrochloride
CID 171217694
4-(1-amino-3,3,3-trifluoropropyl)benzonitrile
CID 122174182
4-[(1S)-1-amino-3,3,3-trifluoropropyl]benzonitrile
CID 124518543
4-[amino(hydroxysulfanyl)methyl]benzonitrile
CID 130285633
4-[(S)-amino-(4-chlorophenyl)methyl]benzonitrile
CID 124679834
4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
CID 10912374
4-[(1R)-1-aminoprop-2-enyl]benzonitrile;hydrochloride
CID 171198176
4-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride
CID 171217684
4-[amino(cyclopropyl)methyl]benzonitrile
CID 55282712

Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-2,2-difluoroethyl)benzonitrile?
The IUPAC name of 4-(1-amino-2,2-difluoroethyl)benzonitrile (CID 130062082) is 4-(1-amino-2,2-difluoroethyl)benzonitrile.
What is the SMILES notation for 4-(1-amino-2,2-difluoroethyl)benzonitrile?
The canonical SMILES for 4-(1-amino-2,2-difluoroethyl)benzonitrile is N#Cc1ccc(C(N)C(F)F)cc1.
What is the InChIKey of 4-(1-amino-2,2-difluoroethyl)benzonitrile?
The InChIKey is OZMYLYYWUBWVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2/c10-9(11)8(13)7-3-1-6(5-12)2-4-7/h1-4,8-9H,13H2.
What are the key properties of 4-(1-amino-2,2-difluoroethyl)benzonitrile?
4-(1-amino-2,2-difluoroethyl)benzonitrile has a molecular weight of 182.17 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-2,2-difluoroethyl)benzonitrile is sourced from PubChem (CID 130062082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).