1,2-dichloro-4-(3,3,3-trifluoroprop-1-ynyl)benzene

C9H3Cl2F3 — CID 56958304

IUPAC1,2-dichloro-4-(3,3,3-trifluoroprop-1-ynyl)benzene
SMILESFC(F)(F)C#Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H3Cl2F3/c10-7-2-1-6(5-8(7)11)3-4-9(12,13)14/h1-2,5H
InChIKeyNLZOKRXPJBYKQM-UHFFFAOYSA-N
MW239.02 g/mol
LogP3.91
Rot. Bonds

About 1,2-dichloro-4-(3,3,3-trifluoroprop-1-ynyl)benzene

1,2-dichloro-4-(3,3,3-trifluoroprop-1-ynyl)benzene (PubChem CID 56958304) has the molecular formula C9H3Cl2F3 and a molecular weight of 239.02 g/mol. Its IUPAC name is 1,2-dichloro-4-(3,3,3-trifluoroprop-1-ynyl)benzene.

Molecular Properties

Compound Name1,2-dichloro-4-(3,3,3-trifluoroprop-1-ynyl)benzene
PubChem CID56958304
Molecular FormulaC9H3Cl2F3
Molecular Weight239.02 g/mol
Exact Mass237.96
IUPAC Name1,2-dichloro-4-(3,3,3-trifluoroprop-1-ynyl)benzene
SMILESFC(F)(F)C#Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H3Cl2F3/c10-7-2-1-6(5-8(7)11)3-4-9(12,13)14/h1-2,5H
InChIKeyNLZOKRXPJBYKQM-UHFFFAOYSA-N
XLogP3.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.02
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dichlorophenyl)ethynyl thiohypoiodite
CID 134179440
1,2-dichloro-4-(5-chloropent-1-ynyl)benzene
CID 112554296
4-(3-chloro-4-methylphenyl)-2-methylbut-3-yn-2-ol
CID 103920568
4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
CID 170463870
2-[3-[2-(3,4-dichlorophenyl)ethynyl]phenyl]-8-(trifluoromethyl)quinoline
CID 150846477
3-(3,4-dichlorophenyl)-N,N-dipropylprop-2-yn-1-amine
CID 146003063
4-(3-chloro-4-fluorophenyl)-2-phenylbut-3-yn-2-ol
CID 146002834
1-chloro-4-(3,3,4,4,5,5,5-heptafluoropent-1-ynyl)benzene
CID 162415144
1,2-dichloro-4-(2-fluoropropan-2-yl)benzene
CID 84674781
phenyl-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]methanone
CID 56958797
2-(4-but-3-enylphenyl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138459100
1-chloro-2-fluoro-4-[2-(4-methylphenyl)ethynyl]benzene
CID 146002871

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-(3,3,3-trifluoroprop-1-ynyl)benzene?
The IUPAC name of 1,2-dichloro-4-(3,3,3-trifluoroprop-1-ynyl)benzene (CID 56958304) is 1,2-dichloro-4-(3,3,3-trifluoroprop-1-ynyl)benzene.
What is the SMILES notation for 1,2-dichloro-4-(3,3,3-trifluoroprop-1-ynyl)benzene?
The canonical SMILES for 1,2-dichloro-4-(3,3,3-trifluoroprop-1-ynyl)benzene is FC(F)(F)C#Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1,2-dichloro-4-(3,3,3-trifluoroprop-1-ynyl)benzene?
The InChIKey is NLZOKRXPJBYKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl2F3/c10-7-2-1-6(5-8(7)11)3-4-9(12,13)14/h1-2,5H.
What are the key properties of 1,2-dichloro-4-(3,3,3-trifluoroprop-1-ynyl)benzene?
1,2-dichloro-4-(3,3,3-trifluoroprop-1-ynyl)benzene has a molecular weight of 239.02 g/mol, XLogP of 3.91, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-(3,3,3-trifluoroprop-1-ynyl)benzene is sourced from PubChem (CID 56958304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).