4-(5-chloropent-1-ynyl)-1-fluoro-2-(trifluoromethyl)benzene

C12H9ClF4 — CID 107289490

IUPAC4-(5-chloropent-1-ynyl)-1-fluoro-2-(trifluoromethyl)benzene
SMILESFc1ccc(C#CCCCCl)cc1C(F)(F)F
InChIInChI=1S/C12H9ClF4/c13-7-3-1-2-4-9-5-6-11(14)10(8-9)12(15,16)17/h5-6,8H,1,3,7H2
InChIKeyJCBVYBNZHJXQFQ-UHFFFAOYSA-N
MW264.65 g/mol
LogP4.22
Rot. Bonds2

About 4-(5-chloropent-1-ynyl)-1-fluoro-2-(trifluoromethyl)benzene

4-(5-chloropent-1-ynyl)-1-fluoro-2-(trifluoromethyl)benzene (PubChem CID 107289490) has the molecular formula C12H9ClF4 and a molecular weight of 264.65 g/mol. Its IUPAC name is 4-(5-chloropent-1-ynyl)-1-fluoro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(5-chloropent-1-ynyl)-1-fluoro-2-(trifluoromethyl)benzene
PubChem CID107289490
Molecular FormulaC12H9ClF4
Molecular Weight264.65 g/mol
Exact Mass264.03
IUPAC Name4-(5-chloropent-1-ynyl)-1-fluoro-2-(trifluoromethyl)benzene
SMILESFc1ccc(C#CCCCCl)cc1C(F)(F)F
InChIInChI=1S/C12H9ClF4/c13-7-3-1-2-4-9-5-6-11(14)10(8-9)12(15,16)17/h5-6,8H,1,3,7H2
InChIKeyJCBVYBNZHJXQFQ-UHFFFAOYSA-N
XLogP4.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.65
LogP ≤ 54.22
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(5-chloropent-1-ynyl)-1,2,3-trifluorobenzene
CID 130055839
3-(5-chloropent-1-ynyl)-4-(trifluoromethyl)pyridine
CID 102708602
4-chloro-1-(4-chlorobut-1-ynyl)-2-(trifluoromethyl)benzene
CID 170468214
N-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-yn-1-amine
CID 170464790
2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,4-difluorobenzene
CID 63418601
4-(4-chlorobut-1-ynyl)-1-fluoro-2-nitrobenzene
CID 170468145
2-tert-butyl-4-(4-chlorobut-1-ynyl)phenol
CID 170468279
3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylprop-2-yn-1-amine
CID 107289500
[4-(4-chlorobut-1-ynyl)-2-fluorophenyl]methanamine
CID 170467770
4-(4-chlorobut-1-ynyl)-2-fluorobenzaldehyde
CID 170467664
1-fluoro-2-methyl-4-non-1-ynylbenzene
CID 146003504
4-(4-chlorobut-1-ynyl)-2-(2-ethylsulfonylethoxy)-1-fluorobenzene
CID 114675631

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloropent-1-ynyl)-1-fluoro-2-(trifluoromethyl)benzene?
The IUPAC name of 4-(5-chloropent-1-ynyl)-1-fluoro-2-(trifluoromethyl)benzene (CID 107289490) is 4-(5-chloropent-1-ynyl)-1-fluoro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(5-chloropent-1-ynyl)-1-fluoro-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-(5-chloropent-1-ynyl)-1-fluoro-2-(trifluoromethyl)benzene is Fc1ccc(C#CCCCCl)cc1C(F)(F)F.
What is the InChIKey of 4-(5-chloropent-1-ynyl)-1-fluoro-2-(trifluoromethyl)benzene?
The InChIKey is JCBVYBNZHJXQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF4/c13-7-3-1-2-4-9-5-6-11(14)10(8-9)12(15,16)17/h5-6,8H,1,3,7H2.
What are the key properties of 4-(5-chloropent-1-ynyl)-1-fluoro-2-(trifluoromethyl)benzene?
4-(5-chloropent-1-ynyl)-1-fluoro-2-(trifluoromethyl)benzene has a molecular weight of 264.65 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloropent-1-ynyl)-1-fluoro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 107289490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).