4-chloro-1-(difluoromethyl)-2-ethynylbenzene

C18H10Cl2F4 — CID 162256966

IUPAC4-chloro-1-(difluoromethyl)-2-ethynylbenzene
SMILESC#Cc1cc(Cl)ccc1C(F)F.C#Cc1cc(Cl)ccc1C(F)F
InChIInChI=1S/2C9H5ClF2/c2*1-2-6-5-7(10)3-4-8(6)9(11)12/h2*1,3-5,9H
InChIKeyZYSKIHQYHNVYAA-UHFFFAOYSA-N
MW373.18 g/mol
LogP6.52
Rot. Bonds2

About 4-chloro-1-(difluoromethyl)-2-ethynylbenzene

4-chloro-1-(difluoromethyl)-2-ethynylbenzene (PubChem CID 162256966) has the molecular formula C18H10Cl2F4 and a molecular weight of 373.18 g/mol. Its IUPAC name is 4-chloro-1-(difluoromethyl)-2-ethynylbenzene.

Molecular Properties

Compound Name4-chloro-1-(difluoromethyl)-2-ethynylbenzene
PubChem CID162256966
Molecular FormulaC18H10Cl2F4
Molecular Weight373.18 g/mol
Exact Mass372.01
IUPAC Name4-chloro-1-(difluoromethyl)-2-ethynylbenzene
SMILESC#Cc1cc(Cl)ccc1C(F)F.C#Cc1cc(Cl)ccc1C(F)F
InChIInChI=1S/2C9H5ClF2/c2*1-2-6-5-7(10)3-4-8(6)9(11)12/h2*1,3-5,9H
InChIKeyZYSKIHQYHNVYAA-UHFFFAOYSA-N
XLogP6.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.18
LogP ≤ 56.52
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

5-chloro-2-(difluoromethyl)benzonitrile
CID 117280914
1-(difluoromethyl)-2-ethynyl-4-methylbenzene
CID 161472614
1-(difluoromethyl)-2-ethynyl-4-methylbenzene
CID 135289795
4-chloro-1-ethynyl-2-(trifluoromethyl)benzene
CID 53434639
4-chloro-1-ethynyl-2-methylbenzene
CID 53426515
(1R)-1-(4-chloro-2-fluorophenyl)prop-2-yn-1-amine
CID 97000239
1-chloro-4-ethynyl-5-fluoro-2-propan-2-ylbenzene
CID 170270449
4-chloro-2-ethynyl-6-fluoroaniline
CID 87516798
2-[5-chloro-2-(difluoromethyl)phenyl]-2-oxoacetic acid
CID 117341242
1-[5-chloro-2-(difluoromethyl)phenyl]cyclopropan-1-amine
CID 84785745
1-(5-chloro-2-fluorophenyl)prop-2-yn-1-amine
CID 114885910
1-[bromo(fluoro)methyl]-4-chloro-2-fluorobenzene
CID 174572103

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(difluoromethyl)-2-ethynylbenzene?
The IUPAC name of 4-chloro-1-(difluoromethyl)-2-ethynylbenzene (CID 162256966) is 4-chloro-1-(difluoromethyl)-2-ethynylbenzene.
What is the SMILES notation for 4-chloro-1-(difluoromethyl)-2-ethynylbenzene?
The canonical SMILES for 4-chloro-1-(difluoromethyl)-2-ethynylbenzene is C#Cc1cc(Cl)ccc1C(F)F.C#Cc1cc(Cl)ccc1C(F)F.
What is the InChIKey of 4-chloro-1-(difluoromethyl)-2-ethynylbenzene?
The InChIKey is ZYSKIHQYHNVYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H5ClF2/c2*1-2-6-5-7(10)3-4-8(6)9(11)12/h2*1,3-5,9H.
What are the key properties of 4-chloro-1-(difluoromethyl)-2-ethynylbenzene?
4-chloro-1-(difluoromethyl)-2-ethynylbenzene has a molecular weight of 373.18 g/mol, XLogP of 6.52, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(difluoromethyl)-2-ethynylbenzene is sourced from PubChem (CID 162256966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).