2-butoxy-1,3-difluoro-5-(4-pentylphenyl)benzene

C21H26F2O — CID 67842427

IUPAC2-butoxy-1,3-difluoro-5-(4-pentylphenyl)benzene
SMILESCCCCCc1ccc(-c2cc(F)c(OCCCC)c(F)c2)cc1
InChIInChI=1S/C21H26F2O/c1-3-5-7-8-16-9-11-17(12-10-16)18-14-19(22)21(20(23)15-18)24-13-6-4-2/h9-12,14-15H,3-8,13H2,1-2H3
InChIKeyRQBYBIMLYCYISR-UHFFFAOYSA-N
MW332.43 g/mol
LogP6.54
Rot. Bonds9

About 2-butoxy-1,3-difluoro-5-(4-pentylphenyl)benzene

2-butoxy-1,3-difluoro-5-(4-pentylphenyl)benzene (PubChem CID 67842427) has the molecular formula C21H26F2O and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-butoxy-1,3-difluoro-5-(4-pentylphenyl)benzene.

Molecular Properties

Compound Name2-butoxy-1,3-difluoro-5-(4-pentylphenyl)benzene
PubChem CID67842427
Molecular FormulaC21H26F2O
Molecular Weight332.43 g/mol
Exact Mass332.20
IUPAC Name2-butoxy-1,3-difluoro-5-(4-pentylphenyl)benzene
SMILESCCCCCc1ccc(-c2cc(F)c(OCCCC)c(F)c2)cc1
InChIInChI=1S/C21H26F2O/c1-3-5-7-8-16-9-11-17(12-10-16)18-14-19(22)21(20(23)15-18)24-13-6-4-2/h9-12,14-15H,3-8,13H2,1-2H3
InChIKeyRQBYBIMLYCYISR-UHFFFAOYSA-N
XLogP6.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.43
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-1,3-difluoro-5-[4-(4-methylphenyl)phenyl]benzene
CID 145222957
5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene
CID 121343129
2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene
CID 101490841
1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene
CID 101373438
1,3-difluoro-2-octoxy-5-phenylbenzene
CID 15176798
2-fluoro-4-(4-heptylphenyl)-1-pentylbenzene
CID 67842495
2-[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]phenyl]-5-pentylpyridine
CID 58383763
2-[[4-[3,5-difluoro-4-(2-fluoroethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 59328427
2-[2,6-difluoro-4-(4-pentylphenyl)phenyl]ethanol
CID 18552265
1,3-difluoro-5-(4-hexylphenyl)benzene
CID 130468309
2-fluoro-1-pentyl-4-(4-propylphenyl)benzene
CID 67842368
2-fluoro-4-(4-heptylphenyl)-1-[2-(4-propylphenyl)ethyl]benzene
CID 19906984

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-1,3-difluoro-5-(4-pentylphenyl)benzene?
The IUPAC name of 2-butoxy-1,3-difluoro-5-(4-pentylphenyl)benzene (CID 67842427) is 2-butoxy-1,3-difluoro-5-(4-pentylphenyl)benzene.
What is the SMILES notation for 2-butoxy-1,3-difluoro-5-(4-pentylphenyl)benzene?
The canonical SMILES for 2-butoxy-1,3-difluoro-5-(4-pentylphenyl)benzene is CCCCCc1ccc(-c2cc(F)c(OCCCC)c(F)c2)cc1.
What is the InChIKey of 2-butoxy-1,3-difluoro-5-(4-pentylphenyl)benzene?
The InChIKey is RQBYBIMLYCYISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2O/c1-3-5-7-8-16-9-11-17(12-10-16)18-14-19(22)21(20(23)15-18)24-13-6-4-2/h9-12,14-15H,3-8,13H2,1-2H3.
What are the key properties of 2-butoxy-1,3-difluoro-5-(4-pentylphenyl)benzene?
2-butoxy-1,3-difluoro-5-(4-pentylphenyl)benzene has a molecular weight of 332.43 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-1,3-difluoro-5-(4-pentylphenyl)benzene is sourced from PubChem (CID 67842427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).