2-(3-chloro-2,4,5-trifluorophenyl)acetonitrile

C8H3ClF3N — CID 115111003

IUPAC2-(3-chloro-2,4,5-trifluorophenyl)acetonitrile
SMILESN#CCc1cc(F)c(F)c(Cl)c1F
InChIInChI=1S/C8H3ClF3N/c9-6-7(11)4(1-2-13)3-5(10)8(6)12/h3H,1H2
InChIKeyXEBXCXATNFQISH-UHFFFAOYSA-N
MW205.57 g/mol
LogP2.82
Rot. Bonds1

About 2-(3-chloro-2,4,5-trifluorophenyl)acetonitrile

2-(3-chloro-2,4,5-trifluorophenyl)acetonitrile (PubChem CID 115111003) has the molecular formula C8H3ClF3N and a molecular weight of 205.57 g/mol. Its IUPAC name is 2-(3-chloro-2,4,5-trifluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-chloro-2,4,5-trifluorophenyl)acetonitrile
PubChem CID115111003
Molecular FormulaC8H3ClF3N
Molecular Weight205.57 g/mol
Exact Mass204.99
IUPAC Name2-(3-chloro-2,4,5-trifluorophenyl)acetonitrile
SMILESN#CCc1cc(F)c(F)c(Cl)c1F
InChIInChI=1S/C8H3ClF3N/c9-6-7(11)4(1-2-13)3-5(10)8(6)12/h3H,1H2
InChIKeyXEBXCXATNFQISH-UHFFFAOYSA-N
XLogP2.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.57
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(cyanomethyl)-4,5-difluorobenzonitrile
CID 130868477
3-chloro-1,2,4-trifluoro-5-(fluoromethyl)benzene
CID 151451275
2-(2,4-dichloro-5-fluorophenyl)acetonitrile
CID 2774021
2-(5-bromo-2,3-difluorophenyl)acetonitrile
CID 84795160
2-(2,3-difluoro-5-hydroxyphenyl)acetonitrile
CID 118815281
2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile
CID 84791663
2-(2,5-dichloro-4-fluorophenyl)acetonitrile
CID 84777673
2-(6-chloro-4-fluoro-3-pyridinyl)acetonitrile
CID 119024596
2-(2-chloro-5-fluoro-4-iodophenyl)acetonitrile
CID 171005051
2-(3-amino-5-chloro-2-fluorophenyl)acetonitrile
CID 131518600
3-chloro-1,2,4-trifluoro-5-(isocyanatomethyl)benzene
CID 117114804
2-(2,4-dichloro-3-fluorophenyl)acetonitrile
CID 119020930

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2,4,5-trifluorophenyl)acetonitrile?
The IUPAC name of 2-(3-chloro-2,4,5-trifluorophenyl)acetonitrile (CID 115111003) is 2-(3-chloro-2,4,5-trifluorophenyl)acetonitrile.
What is the SMILES notation for 2-(3-chloro-2,4,5-trifluorophenyl)acetonitrile?
The canonical SMILES for 2-(3-chloro-2,4,5-trifluorophenyl)acetonitrile is N#CCc1cc(F)c(F)c(Cl)c1F.
What is the InChIKey of 2-(3-chloro-2,4,5-trifluorophenyl)acetonitrile?
The InChIKey is XEBXCXATNFQISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3N/c9-6-7(11)4(1-2-13)3-5(10)8(6)12/h3H,1H2.
What are the key properties of 2-(3-chloro-2,4,5-trifluorophenyl)acetonitrile?
2-(3-chloro-2,4,5-trifluorophenyl)acetonitrile has a molecular weight of 205.57 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2,4,5-trifluorophenyl)acetonitrile is sourced from PubChem (CID 115111003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).