1-chloro-4-(4,4,4-trifluorobut-1-ynyl)benzene

C10H6ClF3 — CID 125480604

IUPAC1-chloro-4-(4,4,4-trifluorobut-1-ynyl)benzene
SMILESFC(F)(F)CC#Cc1ccc(Cl)cc1
InChIInChI=1S/C10H6ClF3/c11-9-5-3-8(4-6-9)2-1-7-10(12,13)14/h3-6H,7H2
InChIKeyVMCXEZZWBAQFOZ-UHFFFAOYSA-N
MW218.61 g/mol
LogP3.64
Rot. Bonds

About 1-chloro-4-(4,4,4-trifluorobut-1-ynyl)benzene

1-chloro-4-(4,4,4-trifluorobut-1-ynyl)benzene (PubChem CID 125480604) has the molecular formula C10H6ClF3 and a molecular weight of 218.61 g/mol. Its IUPAC name is 1-chloro-4-(4,4,4-trifluorobut-1-ynyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(4,4,4-trifluorobut-1-ynyl)benzene
PubChem CID125480604
Molecular FormulaC10H6ClF3
Molecular Weight218.61 g/mol
Exact Mass218.01
IUPAC Name1-chloro-4-(4,4,4-trifluorobut-1-ynyl)benzene
SMILESFC(F)(F)CC#Cc1ccc(Cl)cc1
InChIInChI=1S/C10H6ClF3/c11-9-5-3-8(4-6-9)2-1-7-10(12,13)14/h3-6H,7H2
InChIKeyVMCXEZZWBAQFOZ-UHFFFAOYSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.61
LogP ≤ 53.64
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

CID 7810
CID 7810
CID 7394
CID 7394
CID 14085
CID 14085
CID 6921
CID 6921
CID 9443
CID 9443
CID 7374
CID 7374
CID 67679
CID 67679
CID 348309
CID 348309
CID 524314
CID 524314
CID 13231519
CID 13231519
CID 173883
CID 173883
CID 209164
CID 209164

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(4,4,4-trifluorobut-1-ynyl)benzene?
The IUPAC name of 1-chloro-4-(4,4,4-trifluorobut-1-ynyl)benzene (CID 125480604) is 1-chloro-4-(4,4,4-trifluorobut-1-ynyl)benzene.
What is the SMILES notation for 1-chloro-4-(4,4,4-trifluorobut-1-ynyl)benzene?
The canonical SMILES for 1-chloro-4-(4,4,4-trifluorobut-1-ynyl)benzene is FC(F)(F)CC#Cc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(4,4,4-trifluorobut-1-ynyl)benzene?
The InChIKey is VMCXEZZWBAQFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3/c11-9-5-3-8(4-6-9)2-1-7-10(12,13)14/h3-6H,7H2.
What are the key properties of 1-chloro-4-(4,4,4-trifluorobut-1-ynyl)benzene?
1-chloro-4-(4,4,4-trifluorobut-1-ynyl)benzene has a molecular weight of 218.61 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(4,4,4-trifluorobut-1-ynyl)benzene is sourced from PubChem (CID 125480604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).