5-(5-chloropent-1-ynyl)-1,2,3-trifluorobenzene

C11H8ClF3 — CID 130055839

IUPAC5-(5-chloropent-1-ynyl)-1,2,3-trifluorobenzene
SMILESFc1cc(C#CCCCCl)cc(F)c1F
InChIInChI=1S/C11H8ClF3/c12-5-3-1-2-4-8-6-9(13)11(15)10(14)7-8/h6-7H,1,3,5H2
InChIKeyBHJUGVBSZUAAEL-UHFFFAOYSA-N
MW232.63 g/mol
LogP3.47
Rot. Bonds2

About 5-(5-chloropent-1-ynyl)-1,2,3-trifluorobenzene

5-(5-chloropent-1-ynyl)-1,2,3-trifluorobenzene (PubChem CID 130055839) has the molecular formula C11H8ClF3 and a molecular weight of 232.63 g/mol. Its IUPAC name is 5-(5-chloropent-1-ynyl)-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-(5-chloropent-1-ynyl)-1,2,3-trifluorobenzene
PubChem CID130055839
Molecular FormulaC11H8ClF3
Molecular Weight232.63 g/mol
Exact Mass232.03
IUPAC Name5-(5-chloropent-1-ynyl)-1,2,3-trifluorobenzene
SMILESFc1cc(C#CCCCCl)cc(F)c1F
InChIInChI=1S/C11H8ClF3/c12-5-3-1-2-4-8-6-9(13)11(15)10(14)7-8/h6-7H,1,3,5H2
InChIKeyBHJUGVBSZUAAEL-UHFFFAOYSA-N
XLogP3.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.63
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorobut-1-ynyl)-2,3-difluorophenol
CID 170467694
4-(5-chloropent-1-ynyl)-1-fluoro-2-(trifluoromethyl)benzene
CID 107289490
1,2-dichloro-4-(5-chloropent-1-ynyl)benzene
CID 112554296
5-(4-chlorobut-1-ynyl)-1,3-difluoro-2-nitrobenzene
CID 170468380
N,N-dimethyl-3-(3,4,5-trifluorophenyl)prop-2-yn-1-amine
CID 146003781
6-(3,5-difluoro-4-iodophenyl)hex-5-yn-1-ol
CID 46849149
[4-(4-chlorobut-1-ynyl)-2-fluorophenyl]methanamine
CID 170467770
4-(4-chlorobut-1-ynyl)-2-fluorobenzaldehyde
CID 170467664
3-chloro-5-(4-chlorobut-1-ynyl)-2-fluoropyridine
CID 170467521
1-(5-chloropent-1-ynyl)-3-(2-methylpropyl)benzene
CID 116545137
1-(5-chloropent-1-ynyl)-4-cyclobutylbenzene
CID 116506471
5-(4-chlorobut-1-ynyl)-2-fluoropyridine
CID 170467288

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloropent-1-ynyl)-1,2,3-trifluorobenzene?
The IUPAC name of 5-(5-chloropent-1-ynyl)-1,2,3-trifluorobenzene (CID 130055839) is 5-(5-chloropent-1-ynyl)-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-(5-chloropent-1-ynyl)-1,2,3-trifluorobenzene?
The canonical SMILES for 5-(5-chloropent-1-ynyl)-1,2,3-trifluorobenzene is Fc1cc(C#CCCCCl)cc(F)c1F.
What is the InChIKey of 5-(5-chloropent-1-ynyl)-1,2,3-trifluorobenzene?
The InChIKey is BHJUGVBSZUAAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3/c12-5-3-1-2-4-8-6-9(13)11(15)10(14)7-8/h6-7H,1,3,5H2.
What are the key properties of 5-(5-chloropent-1-ynyl)-1,2,3-trifluorobenzene?
5-(5-chloropent-1-ynyl)-1,2,3-trifluorobenzene has a molecular weight of 232.63 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloropent-1-ynyl)-1,2,3-trifluorobenzene is sourced from PubChem (CID 130055839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).