2-(3-amino-5-chloro-2-fluorophenyl)acetonitrile

C8H6ClFN2 — CID 131518600

IUPAC2-(3-amino-5-chloro-2-fluorophenyl)acetonitrile
SMILESN#CCc1cc(Cl)cc(N)c1F
InChIInChI=1S/C8H6ClFN2/c9-6-3-5(1-2-11)8(10)7(12)4-6/h3-4H,1,12H2
InChIKeyLTEINCPAFZSNAL-UHFFFAOYSA-N
MW184.60 g/mol
LogP2.13
Rot. Bonds1

About 2-(3-amino-5-chloro-2-fluorophenyl)acetonitrile

2-(3-amino-5-chloro-2-fluorophenyl)acetonitrile (PubChem CID 131518600) has the molecular formula C8H6ClFN2 and a molecular weight of 184.60 g/mol. Its IUPAC name is 2-(3-amino-5-chloro-2-fluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-amino-5-chloro-2-fluorophenyl)acetonitrile
PubChem CID131518600
Molecular FormulaC8H6ClFN2
Molecular Weight184.60 g/mol
Exact Mass184.02
IUPAC Name2-(3-amino-5-chloro-2-fluorophenyl)acetonitrile
SMILESN#CCc1cc(Cl)cc(N)c1F
InChIInChI=1S/C8H6ClFN2/c9-6-3-5(1-2-11)8(10)7(12)4-6/h3-4H,1,12H2
InChIKeyLTEINCPAFZSNAL-UHFFFAOYSA-N
XLogP2.13
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.60
LogP ≤ 52.13
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-(5-chloro-2-fluoro-3-methoxyphenyl)acetonitrile
CID 84775470
2-(3-chloro-2,4,5-trifluorophenyl)acetonitrile
CID 115111003
2-(2,3-dibromo-5-chlorophenyl)acetonitrile
CID 171009483
2-[5-amino-2-(3,5-dichlorophenyl)-4-pyridinyl]acetonitrile
CID 133094441
2-(4-amino-2-chloro-5-methylphenyl)acetonitrile
CID 131368499
2-(2,5-dichloro-4-fluorophenyl)acetonitrile
CID 84777673
2-(2,4-dichloro-5-fluorophenyl)acetonitrile
CID 2774021
2-(2,4-dichloro-3-fluorophenyl)acetonitrile
CID 119020930
2-(5-bromo-2,3-difluorophenyl)acetonitrile
CID 84795160
2-(2-fluoro-3,5-dimethylphenyl)acetonitrile
CID 84764644
2-(2,3-difluoro-5-hydroxyphenyl)acetonitrile
CID 118815281
3-(cyanomethyl)-4,5-difluorobenzonitrile
CID 130868477

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-chloro-2-fluorophenyl)acetonitrile?
The IUPAC name of 2-(3-amino-5-chloro-2-fluorophenyl)acetonitrile (CID 131518600) is 2-(3-amino-5-chloro-2-fluorophenyl)acetonitrile.
What is the SMILES notation for 2-(3-amino-5-chloro-2-fluorophenyl)acetonitrile?
The canonical SMILES for 2-(3-amino-5-chloro-2-fluorophenyl)acetonitrile is N#CCc1cc(Cl)cc(N)c1F.
What is the InChIKey of 2-(3-amino-5-chloro-2-fluorophenyl)acetonitrile?
The InChIKey is LTEINCPAFZSNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFN2/c9-6-3-5(1-2-11)8(10)7(12)4-6/h3-4H,1,12H2.
What are the key properties of 2-(3-amino-5-chloro-2-fluorophenyl)acetonitrile?
2-(3-amino-5-chloro-2-fluorophenyl)acetonitrile has a molecular weight of 184.60 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-chloro-2-fluorophenyl)acetonitrile is sourced from PubChem (CID 131518600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).