2-[4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenyl]acetonitrile

C14H5Cl5FN — CID 134631147

IUPAC2-[4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenyl]acetonitrile
SMILESN#CCc1ccc(F)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1
InChIInChI=1S/C14H5Cl5FN/c15-10-9(11(16)13(18)14(19)12(10)17)7-5-6(3-4-21)1-2-8(7)20/h1-2,5H,3H2
InChIKeyYBQVTLOHPFYWKH-UHFFFAOYSA-N
MW383.46 g/mol
LogP6.83
Rot. Bonds2

About 2-[4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenyl]acetonitrile

2-[4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenyl]acetonitrile (PubChem CID 134631147) has the molecular formula C14H5Cl5FN and a molecular weight of 383.46 g/mol. Its IUPAC name is 2-[4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenyl]acetonitrile
PubChem CID134631147
Molecular FormulaC14H5Cl5FN
Molecular Weight383.46 g/mol
Exact Mass380.88
IUPAC Name2-[4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenyl]acetonitrile
SMILESN#CCc1ccc(F)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1
InChIInChI=1S/C14H5Cl5FN/c15-10-9(11(16)13(18)14(19)12(10)17)7-5-6(3-4-21)1-2-8(7)20/h1-2,5H,3H2
InChIKeyYBQVTLOHPFYWKH-UHFFFAOYSA-N
XLogP6.83
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.46
LogP ≤ 56.83
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

2-[4-fluoro-3-(3-methylphenyl)phenyl]acetonitrile
CID 171396152
4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenol
CID 134631237
2-[3-chloro-5-(4-chloro-3-fluorophenyl)phenyl]acetonitrile
CID 175670067
2-(4-amino-3-chlorophenyl)acetonitrile
CID 18621878
2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile
CID 5004685
1-(4-chloro-3-fluorophenyl)-N-[4-(cyanomethyl)phenyl]methanesulfonamide
CID 99794707
2-[6-fluoro-5-(2,3,4-trichlorophenyl)-3-pyridinyl]acetonitrile
CID 134636222
2-[5-fluoro-6-(2,3,5-trichlorophenyl)-2-pyridinyl]acetonitrile
CID 134637614
3-[5-(cyanomethyl)-2-fluorophenyl]prop-2-ynoic acid
CID 175670670
2-(4-chloro-2-deuteriophenyl)acetonitrile
CID 176549515
2-[4-(2,3-difluorophenyl)-3-fluorophenyl]acetonitrile
CID 119005603
2-chloro-4-(cyanomethyl)benzenesulfonamide
CID 83271769

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenyl]acetonitrile?
The IUPAC name of 2-[4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenyl]acetonitrile (CID 134631147) is 2-[4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenyl]acetonitrile is N#CCc1ccc(F)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1.
What is the InChIKey of 2-[4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenyl]acetonitrile?
The InChIKey is YBQVTLOHPFYWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5Cl5FN/c15-10-9(11(16)13(18)14(19)12(10)17)7-5-6(3-4-21)1-2-8(7)20/h1-2,5H,3H2.
What are the key properties of 2-[4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenyl]acetonitrile?
2-[4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenyl]acetonitrile has a molecular weight of 383.46 g/mol, XLogP of 6.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenyl]acetonitrile is sourced from PubChem (CID 134631147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).