1-chloro-2-(2-ethynyl-4-fluorophenyl)-4-fluorobenzene

C14H7ClF2 — CID 172653816

IUPAC1-chloro-2-(2-ethynyl-4-fluorophenyl)-4-fluorobenzene
SMILESC#Cc1cc(F)ccc1-c1cc(F)ccc1Cl
InChIInChI=1S/C14H7ClF2/c1-2-9-7-10(16)3-5-12(9)13-8-11(17)4-6-14(13)15/h1,3-8H
InChIKeySPFRVCNEAVMRRJ-UHFFFAOYSA-N
MW248.66 g/mol
LogP4.27
Rot. Bonds1

About 1-chloro-2-(2-ethynyl-4-fluorophenyl)-4-fluorobenzene

1-chloro-2-(2-ethynyl-4-fluorophenyl)-4-fluorobenzene (PubChem CID 172653816) has the molecular formula C14H7ClF2 and a molecular weight of 248.66 g/mol. Its IUPAC name is 1-chloro-2-(2-ethynyl-4-fluorophenyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-chloro-2-(2-ethynyl-4-fluorophenyl)-4-fluorobenzene
PubChem CID172653816
Molecular FormulaC14H7ClF2
Molecular Weight248.66 g/mol
Exact Mass248.02
IUPAC Name1-chloro-2-(2-ethynyl-4-fluorophenyl)-4-fluorobenzene
SMILESC#Cc1cc(F)ccc1-c1cc(F)ccc1Cl
InChIInChI=1S/C14H7ClF2/c1-2-9-7-10(16)3-5-12(9)13-8-11(17)4-6-14(13)15/h1,3-8H
InChIKeySPFRVCNEAVMRRJ-UHFFFAOYSA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.66
LogP ≤ 54.27
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

1-chloro-2-(2-chloro-5-ethynylphenyl)-4-fluorobenzene
CID 172653845
1-chloro-2-[2-ethynyl-5-(trifluoromethyl)phenyl]-4-fluorobenzene
CID 172653758
2-chloro-1-ethynyl-4-fluorobenzene
CID 14747550
1-ethynyl-2-(2-ethynyl-5-fluorophenyl)-4-fluorobenzene
CID 132517082
1-chloro-2-(5-ethynyl-2-methoxyphenyl)-4-fluorobenzene
CID 172653850
2-(2-chloro-5-fluorophenyl)-5-fluorobenzoic acid
CID 105395623
4-chloro-3-(2-chloro-5-fluorophenyl)benzaldehyde
CID 172653843
[2-(2-chloro-5-fluorophenyl)-4-fluorophenyl]methanol
CID 172653766
4-chloro-3-(2,4-difluorophenyl)benzonitrile
CID 172914923
1,4-dichloro-2-(5-fluoro-2-methylphenyl)benzene
CID 118990356
2-(2-chloro-5-fluorophenyl)-4-(trifluoromethyl)benzonitrile
CID 172915525
1-chloro-4-fluoro-2-(2-nitrophenyl)benzene
CID 142744710

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(2-ethynyl-4-fluorophenyl)-4-fluorobenzene?
The IUPAC name of 1-chloro-2-(2-ethynyl-4-fluorophenyl)-4-fluorobenzene (CID 172653816) is 1-chloro-2-(2-ethynyl-4-fluorophenyl)-4-fluorobenzene.
What is the SMILES notation for 1-chloro-2-(2-ethynyl-4-fluorophenyl)-4-fluorobenzene?
The canonical SMILES for 1-chloro-2-(2-ethynyl-4-fluorophenyl)-4-fluorobenzene is C#Cc1cc(F)ccc1-c1cc(F)ccc1Cl.
What is the InChIKey of 1-chloro-2-(2-ethynyl-4-fluorophenyl)-4-fluorobenzene?
The InChIKey is SPFRVCNEAVMRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF2/c1-2-9-7-10(16)3-5-12(9)13-8-11(17)4-6-14(13)15/h1,3-8H.
What are the key properties of 1-chloro-2-(2-ethynyl-4-fluorophenyl)-4-fluorobenzene?
1-chloro-2-(2-ethynyl-4-fluorophenyl)-4-fluorobenzene has a molecular weight of 248.66 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(2-ethynyl-4-fluorophenyl)-4-fluorobenzene is sourced from PubChem (CID 172653816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).