2-(2-chloro-5-fluoro-4-iodophenyl)acetonitrile

C8H4ClFIN — CID 171005051

IUPAC2-(2-chloro-5-fluoro-4-iodophenyl)acetonitrile
SMILESN#CCc1cc(F)c(I)cc1Cl
InChIInChI=1S/C8H4ClFIN/c9-6-4-8(11)7(10)3-5(6)1-2-12/h3-4H,1H2
InChIKeyOKYQMWDMVIIFJZ-UHFFFAOYSA-N
MW295.48 g/mol
LogP3.15
Rot. Bonds1

About 2-(2-chloro-5-fluoro-4-iodophenyl)acetonitrile

2-(2-chloro-5-fluoro-4-iodophenyl)acetonitrile (PubChem CID 171005051) has the molecular formula C8H4ClFIN and a molecular weight of 295.48 g/mol. Its IUPAC name is 2-(2-chloro-5-fluoro-4-iodophenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-chloro-5-fluoro-4-iodophenyl)acetonitrile
PubChem CID171005051
Molecular FormulaC8H4ClFIN
Molecular Weight295.48 g/mol
Exact Mass294.91
IUPAC Name2-(2-chloro-5-fluoro-4-iodophenyl)acetonitrile
SMILESN#CCc1cc(F)c(I)cc1Cl
InChIInChI=1S/C8H4ClFIN/c9-6-4-8(11)7(10)3-5(6)1-2-12/h3-4H,1H2
InChIKeyOKYQMWDMVIIFJZ-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-(2,4-dichloro-5-fluorophenyl)acetonitrile
CID 2774021
2-(2,5-dichloro-4-fluorophenyl)acetonitrile
CID 84777673
2-(3-chloro-2,4,5-trifluorophenyl)acetonitrile
CID 115111003
2-(4-chloro-5-fluoro-2-methoxyphenyl)acetonitrile
CID 171007005
2-[2-(difluoromethyl)-5-fluoro-6-iodo-3-pyridinyl]acetonitrile
CID 118837346
2-(6-chloro-4-fluoro-3-pyridinyl)acetonitrile
CID 119024596
2-(4-chloro-5-iodo-2-methylphenyl)acetonitrile
CID 171004334
2-(4-chloro-6-fluoro-3-pyridinyl)acetonitrile
CID 130895640
2-(2,5-dichloro-4-pyridinyl)acetonitrile
CID 84770229
2-(2-chloro-4,6-difluorophenyl)acetonitrile
CID 119020113
2-[4-(3-chloro-4-fluorophenyl)-2-fluorophenyl]acetonitrile
CID 175670145
1-(chloromethyl)-5-fluoro-2,4-diiodobenzene
CID 131118250

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-fluoro-4-iodophenyl)acetonitrile?
The IUPAC name of 2-(2-chloro-5-fluoro-4-iodophenyl)acetonitrile (CID 171005051) is 2-(2-chloro-5-fluoro-4-iodophenyl)acetonitrile.
What is the SMILES notation for 2-(2-chloro-5-fluoro-4-iodophenyl)acetonitrile?
The canonical SMILES for 2-(2-chloro-5-fluoro-4-iodophenyl)acetonitrile is N#CCc1cc(F)c(I)cc1Cl.
What is the InChIKey of 2-(2-chloro-5-fluoro-4-iodophenyl)acetonitrile?
The InChIKey is OKYQMWDMVIIFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClFIN/c9-6-4-8(11)7(10)3-5(6)1-2-12/h3-4H,1H2.
What are the key properties of 2-(2-chloro-5-fluoro-4-iodophenyl)acetonitrile?
2-(2-chloro-5-fluoro-4-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-(2-chloro-5-fluoro-4-iodophenyl)acetonitrile is sourced from PubChem (CID 171005051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).