1,3-difluoro-5-[2-(1-methylcyclopentyl)ethynyl]benzene

C14H14F2 — CID 171607951

IUPAC1,3-difluoro-5-[2-(1-methylcyclopentyl)ethynyl]benzene
SMILESCC1(C#Cc2cc(F)cc(F)c2)CCCC1
InChIInChI=1S/C14H14F2/c1-14(5-2-3-6-14)7-4-11-8-12(15)10-13(16)9-11/h8-10H,2-3,5-6H2,1H3
InChIKeyMTMKRYIDNVYEFZ-UHFFFAOYSA-N
MW220.26 g/mol
LogP3.90
Rot. Bonds

About 1,3-difluoro-5-[2-(1-methylcyclopentyl)ethynyl]benzene

1,3-difluoro-5-[2-(1-methylcyclopentyl)ethynyl]benzene (PubChem CID 171607951) has the molecular formula C14H14F2 and a molecular weight of 220.26 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-(1-methylcyclopentyl)ethynyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[2-(1-methylcyclopentyl)ethynyl]benzene
PubChem CID171607951
Molecular FormulaC14H14F2
Molecular Weight220.26 g/mol
Exact Mass220.11
IUPAC Name1,3-difluoro-5-[2-(1-methylcyclopentyl)ethynyl]benzene
SMILESCC1(C#Cc2cc(F)cc(F)c2)CCCC1
InChIInChI=1S/C14H14F2/c1-14(5-2-3-6-14)7-4-11-8-12(15)10-13(16)9-11/h8-10H,2-3,5-6H2,1H3
InChIKeyMTMKRYIDNVYEFZ-UHFFFAOYSA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3-difluoro-5-[2-(1-methylcyclopentyl)ethynyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[2-(1-methylcyclopentyl)ethynyl]benzene?
The IUPAC name of 1,3-difluoro-5-[2-(1-methylcyclopentyl)ethynyl]benzene (CID 171607951) is 1,3-difluoro-5-[2-(1-methylcyclopentyl)ethynyl]benzene.
What is the SMILES notation for 1,3-difluoro-5-[2-(1-methylcyclopentyl)ethynyl]benzene?
The canonical SMILES for 1,3-difluoro-5-[2-(1-methylcyclopentyl)ethynyl]benzene is CC1(C#Cc2cc(F)cc(F)c2)CCCC1.
What is the InChIKey of 1,3-difluoro-5-[2-(1-methylcyclopentyl)ethynyl]benzene?
The InChIKey is MTMKRYIDNVYEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2/c1-14(5-2-3-6-14)7-4-11-8-12(15)10-13(16)9-11/h8-10H,2-3,5-6H2,1H3.
What are the key properties of 1,3-difluoro-5-[2-(1-methylcyclopentyl)ethynyl]benzene?
1,3-difluoro-5-[2-(1-methylcyclopentyl)ethynyl]benzene has a molecular weight of 220.26 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[2-(1-methylcyclopentyl)ethynyl]benzene is sourced from PubChem (CID 171607951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).