2-(3-chloro-6-fluoro-2-iodophenyl)acetonitrile

C8H4ClFIN — CID 171004728

IUPAC2-(3-chloro-6-fluoro-2-iodophenyl)acetonitrile
SMILESN#CCc1c(F)ccc(Cl)c1I
InChIInChI=1S/C8H4ClFIN/c9-6-1-2-7(10)5(3-4-12)8(6)11/h1-2H,3H2
InChIKeyRXEGNJUCCQQAQR-UHFFFAOYSA-N
MW295.48 g/mol
LogP3.15
Rot. Bonds1

About 2-(3-chloro-6-fluoro-2-iodophenyl)acetonitrile

2-(3-chloro-6-fluoro-2-iodophenyl)acetonitrile (PubChem CID 171004728) has the molecular formula C8H4ClFIN and a molecular weight of 295.48 g/mol. Its IUPAC name is 2-(3-chloro-6-fluoro-2-iodophenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-chloro-6-fluoro-2-iodophenyl)acetonitrile
PubChem CID171004728
Molecular FormulaC8H4ClFIN
Molecular Weight295.48 g/mol
Exact Mass294.91
IUPAC Name2-(3-chloro-6-fluoro-2-iodophenyl)acetonitrile
SMILESN#CCc1c(F)ccc(Cl)c1I
InChIInChI=1S/C8H4ClFIN/c9-6-1-2-7(10)5(3-4-12)8(6)11/h1-2H,3H2
InChIKeyRXEGNJUCCQQAQR-UHFFFAOYSA-N
XLogP3.15
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.48
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-2,6-difluorophenyl)acetonitrile
CID 2773576
2-(2-chloro-3-fluoro-6-iodophenyl)acetonitrile
CID 171004778
2-[2-(2,4-dichlorophenyl)-6-fluorophenyl]acetonitrile
CID 118818713
2-[2-chloro-3-fluoro-6-(trifluoromethyl)phenyl]acetonitrile
CID 171008918
2-(3-chloro-2-fluoro-6-hydroxyphenyl)acetonitrile
CID 84769845
2-(2-chloro-4,6-difluorophenyl)acetonitrile
CID 119020113
2-[3-(2,5-dichlorophenyl)-5-fluoro-4-pyridinyl]acetonitrile
CID 133094533
2-[3,6-dichloro-2-(trifluoromethyl)phenyl]acetonitrile
CID 171009970
2-(2-chloro-3-fluoro-6-methoxyphenyl)acetonitrile
CID 130889587
2-(6-chloro-3-iodo-2-methoxyphenyl)acetonitrile
CID 171003444
2-(3,5-dichloro-4-iodophenyl)acetonitrile
CID 134125339
6-amino-3-chloro-2-(cyanomethyl)benzonitrile
CID 171021926

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-6-fluoro-2-iodophenyl)acetonitrile?
The IUPAC name of 2-(3-chloro-6-fluoro-2-iodophenyl)acetonitrile (CID 171004728) is 2-(3-chloro-6-fluoro-2-iodophenyl)acetonitrile.
What is the SMILES notation for 2-(3-chloro-6-fluoro-2-iodophenyl)acetonitrile?
The canonical SMILES for 2-(3-chloro-6-fluoro-2-iodophenyl)acetonitrile is N#CCc1c(F)ccc(Cl)c1I.
What is the InChIKey of 2-(3-chloro-6-fluoro-2-iodophenyl)acetonitrile?
The InChIKey is RXEGNJUCCQQAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClFIN/c9-6-1-2-7(10)5(3-4-12)8(6)11/h1-2H,3H2.
What are the key properties of 2-(3-chloro-6-fluoro-2-iodophenyl)acetonitrile?
2-(3-chloro-6-fluoro-2-iodophenyl)acetonitrile has a molecular weight of 295.48 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-6-fluoro-2-iodophenyl)acetonitrile is sourced from PubChem (CID 171004728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).