1-fluoro-2-(4-fluorobut-1-ynyl)-4-(trifluoromethyl)benzene

C11H7F5 — CID 145268002

IUPAC1-fluoro-2-(4-fluorobut-1-ynyl)-4-(trifluoromethyl)benzene
SMILESFCCC#Cc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C11H7F5/c12-6-2-1-3-8-7-9(11(14,15)16)4-5-10(8)13/h4-5,7H,2,6H2
InChIKeyLYZMYBSWTKODDQ-UHFFFAOYSA-N
MW234.17 g/mol
LogP3.56
Rot. Bonds1

About 1-fluoro-2-(4-fluorobut-1-ynyl)-4-(trifluoromethyl)benzene

1-fluoro-2-(4-fluorobut-1-ynyl)-4-(trifluoromethyl)benzene (PubChem CID 145268002) has the molecular formula C11H7F5 and a molecular weight of 234.17 g/mol. Its IUPAC name is 1-fluoro-2-(4-fluorobut-1-ynyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-fluoro-2-(4-fluorobut-1-ynyl)-4-(trifluoromethyl)benzene
PubChem CID145268002
Molecular FormulaC11H7F5
Molecular Weight234.17 g/mol
Exact Mass234.05
IUPAC Name1-fluoro-2-(4-fluorobut-1-ynyl)-4-(trifluoromethyl)benzene
SMILESFCCC#Cc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C11H7F5/c12-6-2-1-3-8-7-9(11(14,15)16)4-5-10(8)13/h4-5,7H,2,6H2
InChIKeyLYZMYBSWTKODDQ-UHFFFAOYSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 53.56
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-[2-methyl-4-(trifluoromethyl)phenyl]pent-4-yn-1-amine
CID 106220221
3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-amine
CID 75365725
3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-amine;hydrochloride
CID 75365724
4-[2-amino-4-(trifluoromethyl)phenyl]but-3-yn-1-ol
CID 163219137
4-chloro-2-(4-chlorobut-1-ynyl)-1-fluorobenzene
CID 170467363
3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol
CID 59407755
4-bromo-2-(4-bromobut-1-ynyl)-1-fluorobenzene
CID 170467136
4-(5-bromo-2-fluorophenyl)but-3-yn-1-ol
CID 79742605
N-fluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]methanamine
CID 143092544
3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-1-amine
CID 53434374
1-fluoro-2-(iodomethyl)-4-(trifluoromethyl)benzene
CID 162566787
4-chloro-1-(4-chlorobut-1-ynyl)-2-(trifluoromethyl)benzene
CID 170468214

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-(4-fluorobut-1-ynyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-fluoro-2-(4-fluorobut-1-ynyl)-4-(trifluoromethyl)benzene (CID 145268002) is 1-fluoro-2-(4-fluorobut-1-ynyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-fluoro-2-(4-fluorobut-1-ynyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-fluoro-2-(4-fluorobut-1-ynyl)-4-(trifluoromethyl)benzene is FCCC#Cc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-fluoro-2-(4-fluorobut-1-ynyl)-4-(trifluoromethyl)benzene?
The InChIKey is LYZMYBSWTKODDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F5/c12-6-2-1-3-8-7-9(11(14,15)16)4-5-10(8)13/h4-5,7H,2,6H2.
What are the key properties of 1-fluoro-2-(4-fluorobut-1-ynyl)-4-(trifluoromethyl)benzene?
1-fluoro-2-(4-fluorobut-1-ynyl)-4-(trifluoromethyl)benzene has a molecular weight of 234.17 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(4-fluorobut-1-ynyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 145268002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).