4-amino-2-fluorobenzonitrile;dihydrofluoride

C7H7F3N2 — CID 146317579

IUPAC4-amino-2-fluorobenzonitrile;dihydrofluoride
SMILESF.F.N#Cc1ccc(N)cc1F
InChIInChI=1S/C7H5FN2.2FH/c8-7-3-6(10)2-1-5(7)4-9;;/h1-3H,10H2;2*1H
InChIKeyWRPARQKKAWCRSS-UHFFFAOYSA-N
MW176.14 g/mol
LogP1.58
Rot. Bonds

About 4-amino-2-fluorobenzonitrile;dihydrofluoride

4-amino-2-fluorobenzonitrile;dihydrofluoride (PubChem CID 146317579) has the molecular formula C7H7F3N2 and a molecular weight of 176.14 g/mol. Its IUPAC name is 4-amino-2-fluorobenzonitrile;dihydrofluoride.

Molecular Properties

Compound Name4-amino-2-fluorobenzonitrile;dihydrofluoride
PubChem CID146317579
Molecular FormulaC7H7F3N2
Molecular Weight176.14 g/mol
Exact Mass176.06
IUPAC Name4-amino-2-fluorobenzonitrile;dihydrofluoride
SMILESF.F.N#Cc1ccc(N)cc1F
InChIInChI=1S/C7H5FN2.2FH/c8-7-3-6(10)2-1-5(7)4-9;;/h1-3H,10H2;2*1H
InChIKeyWRPARQKKAWCRSS-UHFFFAOYSA-N
XLogP1.58
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.14
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-amino-2-fluorophenoxy)-4-chlorobenzonitrile
CID 63083303
2-(4-amino-2-fluoroanilino)-4-chlorobenzonitrile
CID 64914398
5-amino-2-(2,5-difluorophenoxy)benzonitrile
CID 55167360
2-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 64767748
4-amino-2-chlorobenzonitrile;ethane
CID 144555120
5-amino-4-bromo-2-fluorobenzonitrile
CID 53415061
5-amino-2-(5-bromo-2-fluorophenoxy)benzonitrile
CID 114671689
4-[(5-amino-3-pyridinyl)oxy]-2-fluorobenzonitrile
CID 104536926
4-dimethylboranyl-2-fluorobenzonitrile
CID 159907992
4-amino-2-nitrosobenzonitrile
CID 143999999
2-fluoro-4-propan-2-ylbenzonitrile
CID 59836617
2-fluoro-4-isocyanobenzonitrile
CID 58972991

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-fluorobenzonitrile;dihydrofluoride?
The IUPAC name of 4-amino-2-fluorobenzonitrile;dihydrofluoride (CID 146317579) is 4-amino-2-fluorobenzonitrile;dihydrofluoride.
What is the SMILES notation for 4-amino-2-fluorobenzonitrile;dihydrofluoride?
The canonical SMILES for 4-amino-2-fluorobenzonitrile;dihydrofluoride is F.F.N#Cc1ccc(N)cc1F.
What is the InChIKey of 4-amino-2-fluorobenzonitrile;dihydrofluoride?
The InChIKey is WRPARQKKAWCRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FN2.2FH/c8-7-3-6(10)2-1-5(7)4-9;;/h1-3H,10H2;2*1H.
What are the key properties of 4-amino-2-fluorobenzonitrile;dihydrofluoride?
4-amino-2-fluorobenzonitrile;dihydrofluoride has a molecular weight of 176.14 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-fluorobenzonitrile;dihydrofluoride is sourced from PubChem (CID 146317579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).