2-chloro-1-ethynyl-4-(trifluoromethyl)benzene

C9H4ClF3 — CID 63668983

IUPAC2-chloro-1-ethynyl-4-(trifluoromethyl)benzene
SMILESC#Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C9H4ClF3/c1-2-6-3-4-7(5-8(6)10)9(11,12)13/h1,3-5H
InChIKeyBDAQHZBCMSSZCD-UHFFFAOYSA-N
MW204.58 g/mol
LogP3.34
Rot. Bonds

About 2-chloro-1-ethynyl-4-(trifluoromethyl)benzene

2-chloro-1-ethynyl-4-(trifluoromethyl)benzene (PubChem CID 63668983) has the molecular formula C9H4ClF3 and a molecular weight of 204.58 g/mol. Its IUPAC name is 2-chloro-1-ethynyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-chloro-1-ethynyl-4-(trifluoromethyl)benzene
PubChem CID63668983
Molecular FormulaC9H4ClF3
Molecular Weight204.58 g/mol
Exact Mass204.00
IUPAC Name2-chloro-1-ethynyl-4-(trifluoromethyl)benzene
SMILESC#Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C9H4ClF3/c1-2-6-3-4-7(5-8(6)10)9(11,12)13/h1,3-5H
InChIKeyBDAQHZBCMSSZCD-UHFFFAOYSA-N
XLogP3.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.58
LogP ≤ 53.34
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-(trifluoromethyl)benzene
CID 6921
3-Chlorobenzotrifluoride
CID 7374
Benzene, 1,4-dichloro-2-(trifluoromethyl)-
CID 35360
Chloro-p-xylene
CID 32883
Benzene, chloro(chlorodifluoromethyl)-
CID 173883
1-Chloro-3-ethynylbenzene
CID 123086
1-Chloro-2-ethynylbenzene
CID 585995
1-Chloro-3-(2,2,2-trifluoroethyl)benzene
CID 22134639
Benzene, chloro-4-(chlorotetrafluoroethyl)-1-(trifluoromethyl)-
CID 3055113
Benzene, 1,3-dichloro-2-ethynyl-
CID 22271730
1-Chloro-3-(prop-2-yn-1-yl)benzene
CID 53797533
2-Chloro-4-methylbenzotrifluoride
CID 2736619

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-ethynyl-4-(trifluoromethyl)benzene?
The IUPAC name of 2-chloro-1-ethynyl-4-(trifluoromethyl)benzene (CID 63668983) is 2-chloro-1-ethynyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-chloro-1-ethynyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-chloro-1-ethynyl-4-(trifluoromethyl)benzene is C#Cc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-1-ethynyl-4-(trifluoromethyl)benzene?
The InChIKey is BDAQHZBCMSSZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF3/c1-2-6-3-4-7(5-8(6)10)9(11,12)13/h1,3-5H.
What are the key properties of 2-chloro-1-ethynyl-4-(trifluoromethyl)benzene?
2-chloro-1-ethynyl-4-(trifluoromethyl)benzene has a molecular weight of 204.58 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-ethynyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 63668983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).