2-chloro-1-methyl-4-(3,3,3-trifluoroprop-1-ynyl)benzene

C10H6ClF3 — CID 162404732

IUPAC2-chloro-1-methyl-4-(3,3,3-trifluoroprop-1-ynyl)benzene
SMILESCc1ccc(C#CC(F)(F)F)cc1Cl
InChIInChI=1S/C10H6ClF3/c1-7-2-3-8(6-9(7)11)4-5-10(12,13)14/h2-3,6H,1H3
InChIKeyJIFOHEIKGIBAFU-UHFFFAOYSA-N
MW218.61 g/mol
LogP3.56
Rot. Bonds

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

2-chloro-1-methyl-4-(3,3,3-trifluoroprop-1-ynyl)benzene (PubChem CID 162404732) has the molecular formula C10H6ClF3 and a molecular weight of 218.61 g/mol. Its IUPAC name is 2-chloro-1-methyl-4-(3,3,3-trifluoroprop-1-ynyl)benzene.

Molecular Properties

Compound Name2-chloro-1-methyl-4-(3,3,3-trifluoroprop-1-ynyl)benzene
PubChem CID162404732
Molecular FormulaC10H6ClF3
Molecular Weight218.61 g/mol
Exact Mass218.01
IUPAC Name2-chloro-1-methyl-4-(3,3,3-trifluoroprop-1-ynyl)benzene
SMILESCc1ccc(C#CC(F)(F)F)cc1Cl
InChIInChI=1S/C10H6ClF3/c1-7-2-3-8(6-9(7)11)4-5-10(12,13)14/h2-3,6H,1H3
InChIKeyJIFOHEIKGIBAFU-UHFFFAOYSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.61
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methyl-4-(3,3,3-trifluoroprop-1-ynyl)benzene?
The IUPAC name of 2-chloro-1-methyl-4-(3,3,3-trifluoroprop-1-ynyl)benzene (CID 162404732) is 2-chloro-1-methyl-4-(3,3,3-trifluoroprop-1-ynyl)benzene.
What is the SMILES notation for 2-chloro-1-methyl-4-(3,3,3-trifluoroprop-1-ynyl)benzene?
The canonical SMILES for 2-chloro-1-methyl-4-(3,3,3-trifluoroprop-1-ynyl)benzene is Cc1ccc(C#CC(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-1-methyl-4-(3,3,3-trifluoroprop-1-ynyl)benzene?
The InChIKey is JIFOHEIKGIBAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3/c1-7-2-3-8(6-9(7)11)4-5-10(12,13)14/h2-3,6H,1H3.
What are the key properties of 2-chloro-1-methyl-4-(3,3,3-trifluoroprop-1-ynyl)benzene?
2-chloro-1-methyl-4-(3,3,3-trifluoroprop-1-ynyl)benzene has a molecular weight of 218.61 g/mol, XLogP of 3.56, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methyl-4-(3,3,3-trifluoroprop-1-ynyl)benzene is sourced from PubChem (CID 162404732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).