1-chloro-3-(4,4-difluoropent-1-ynyl)benzene

C11H9ClF2 — CID 170854883

IUPAC1-chloro-3-(4,4-difluoropent-1-ynyl)benzene
SMILESCC(F)(F)CC#Cc1cccc(Cl)c1
InChIInChI=1S/C11H9ClF2/c1-11(13,14)7-3-5-9-4-2-6-10(12)8-9/h2,4,6,8H,7H2,1H3
InChIKeyRSJFVGOMHMQCBQ-UHFFFAOYSA-N
MW214.64 g/mol
LogP3.74
Rot. Bonds1

About 1-chloro-3-(4,4-difluoropent-1-ynyl)benzene

1-chloro-3-(4,4-difluoropent-1-ynyl)benzene (PubChem CID 170854883) has the molecular formula C11H9ClF2 and a molecular weight of 214.64 g/mol. Its IUPAC name is 1-chloro-3-(4,4-difluoropent-1-ynyl)benzene.

Molecular Properties

Compound Name1-chloro-3-(4,4-difluoropent-1-ynyl)benzene
PubChem CID170854883
Molecular FormulaC11H9ClF2
Molecular Weight214.64 g/mol
Exact Mass214.04
IUPAC Name1-chloro-3-(4,4-difluoropent-1-ynyl)benzene
SMILESCC(F)(F)CC#Cc1cccc(Cl)c1
InChIInChI=1S/C11H9ClF2/c1-11(13,14)7-3-5-9-4-2-6-10(12)8-9/h2,4,6,8H,7H2,1H3
InChIKeyRSJFVGOMHMQCBQ-UHFFFAOYSA-N
XLogP3.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.64
LogP ≤ 53.74
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 1-chloro-3-(4,4-difluoropent-1-ynyl)benzene?
The IUPAC name of 1-chloro-3-(4,4-difluoropent-1-ynyl)benzene (CID 170854883) is 1-chloro-3-(4,4-difluoropent-1-ynyl)benzene.
What is the SMILES notation for 1-chloro-3-(4,4-difluoropent-1-ynyl)benzene?
The canonical SMILES for 1-chloro-3-(4,4-difluoropent-1-ynyl)benzene is CC(F)(F)CC#Cc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-(4,4-difluoropent-1-ynyl)benzene?
The InChIKey is RSJFVGOMHMQCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2/c1-11(13,14)7-3-5-9-4-2-6-10(12)8-9/h2,4,6,8H,7H2,1H3.
What are the key properties of 1-chloro-3-(4,4-difluoropent-1-ynyl)benzene?
1-chloro-3-(4,4-difluoropent-1-ynyl)benzene has a molecular weight of 214.64 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4,4-difluoropent-1-ynyl)benzene is sourced from PubChem (CID 170854883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).