5-(4-butylphenyl)-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene

C19H15F5 — CID 59247475

IUPAC5-(4-butylphenyl)-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
SMILESCCCCc1ccc(-c2cc(F)c(C#CC(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C19H15F5/c1-2-3-4-13-5-7-14(8-6-13)15-11-17(20)16(18(21)12-15)9-10-19(22,23)24/h5-8,11-12H,2-4H2,1H3
InChIKeySJEWUSZUSCLRTH-UHFFFAOYSA-N
MW338.32 g/mol
LogP5.89
Rot. Bonds4

About 5-(4-butylphenyl)-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene

5-(4-butylphenyl)-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene (PubChem CID 59247475) has the molecular formula C19H15F5 and a molecular weight of 338.32 g/mol. Its IUPAC name is 5-(4-butylphenyl)-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene.

Molecular Properties

Compound Name5-(4-butylphenyl)-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
PubChem CID59247475
Molecular FormulaC19H15F5
Molecular Weight338.32 g/mol
Exact Mass338.11
IUPAC Name5-(4-butylphenyl)-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
SMILESCCCCc1ccc(-c2cc(F)c(C#CC(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C19H15F5/c1-2-3-4-13-5-7-14(8-6-13)15-11-17(20)16(18(21)12-15)9-10-19(22,23)24/h5-8,11-12H,2-4H2,1H3
InChIKeySJEWUSZUSCLRTH-UHFFFAOYSA-N
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.32
LogP ≤ 55.89
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

2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethylphenyl)-1,3-difluorobenzene
CID 59246893
[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-(4-propylphenyl)benzoate
CID 59246888
2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene
CID 90364051
2-[2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]ethynyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 59246800
2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-1,1-difluoropropoxy]-1,3-difluoro-5-pentylbenzene
CID 59246970
6-[2-[4-(4-butoxyphenyl)-2,6-difluorophenyl]ethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 145389485
2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethyl-2-fluorophenyl)-1,3-difluorobenzene
CID 59247102
2-[2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene
CID 59247441
2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-1-fluoro-3-methyl-5-(4-propylphenyl)benzene
CID 134371219
5-butyl-2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 67683143
2-[4-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-propylpyrimidine
CID 59247301
5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene
CID 121343129

Frequently Asked Questions

What is the IUPAC name of 5-(4-butylphenyl)-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene?
The IUPAC name of 5-(4-butylphenyl)-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene (CID 59247475) is 5-(4-butylphenyl)-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene.
What is the SMILES notation for 5-(4-butylphenyl)-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene?
The canonical SMILES for 5-(4-butylphenyl)-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene is CCCCc1ccc(-c2cc(F)c(C#CC(F)(F)F)c(F)c2)cc1.
What is the InChIKey of 5-(4-butylphenyl)-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene?
The InChIKey is SJEWUSZUSCLRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5/c1-2-3-4-13-5-7-14(8-6-13)15-11-17(20)16(18(21)12-15)9-10-19(22,23)24/h5-8,11-12H,2-4H2,1H3.
What are the key properties of 5-(4-butylphenyl)-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene?
5-(4-butylphenyl)-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene has a molecular weight of 338.32 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylphenyl)-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene is sourced from PubChem (CID 59247475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).