1-bromo-2-(difluoromethyl)-4-methyl-5-pentylbenzene

C13H17BrF2 — CID 145408883

IUPAC1-bromo-2-(difluoromethyl)-4-methyl-5-pentylbenzene
SMILESCCCCCc1cc(Br)c(C(F)F)cc1C
InChIInChI=1S/C13H17BrF2/c1-3-4-5-6-10-8-12(14)11(13(15)16)7-9(10)2/h7-8,13H,3-6H2,1-2H3
InChIKeyGECGUHAJYNTIDE-UHFFFAOYSA-N
MW291.18 g/mol
LogP5.43
Rot. Bonds5

About 1-bromo-2-(difluoromethyl)-4-methyl-5-pentylbenzene

1-bromo-2-(difluoromethyl)-4-methyl-5-pentylbenzene (PubChem CID 145408883) has the molecular formula C13H17BrF2 and a molecular weight of 291.18 g/mol. Its IUPAC name is 1-bromo-2-(difluoromethyl)-4-methyl-5-pentylbenzene.

Molecular Properties

Compound Name1-bromo-2-(difluoromethyl)-4-methyl-5-pentylbenzene
PubChem CID145408883
Molecular FormulaC13H17BrF2
Molecular Weight291.18 g/mol
Exact Mass290.05
IUPAC Name1-bromo-2-(difluoromethyl)-4-methyl-5-pentylbenzene
SMILESCCCCCc1cc(Br)c(C(F)F)cc1C
InChIInChI=1S/C13H17BrF2/c1-3-4-5-6-10-8-12(14)11(13(15)16)7-9(10)2/h7-8,13H,3-6H2,1-2H3
InChIKeyGECGUHAJYNTIDE-UHFFFAOYSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.18
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,4-dibromo-2-hexyl-5-pentylbenzene
CID 146208294
1-bromo-4,5-dimethyl-2-pentylbenzene
CID 123510060
1-(difluoromethyl)-2-pentylbenzene
CID 162568517
4-fluoro-2-methyl-1-pentylbenzene
CID 57094925
2,4-dimethyl-5-pentadecylphenol
CID 166008290
2-amino-5-methyl-4-nonylphenol
CID 139643471
3-methyl-4-octylphenol
CID 67863636
1-bromo-4-(1-chloroheptyl)-2,5-dimethylbenzene
CID 114753647
2,3,6,7,9,10-hexaheptylanthracene
CID 14089080
1-butyl-5-ethyl-2,4-dimethylbenzene
CID 155667588
1-tert-butyl-2-(2-tert-butyl-5-methyl-4-pentylphenyl)-4-methyl-5-pentylbenzene
CID 175044854
4-bromo-3-hexylphenol
CID 15007737

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(difluoromethyl)-4-methyl-5-pentylbenzene?
The IUPAC name of 1-bromo-2-(difluoromethyl)-4-methyl-5-pentylbenzene (CID 145408883) is 1-bromo-2-(difluoromethyl)-4-methyl-5-pentylbenzene.
What is the SMILES notation for 1-bromo-2-(difluoromethyl)-4-methyl-5-pentylbenzene?
The canonical SMILES for 1-bromo-2-(difluoromethyl)-4-methyl-5-pentylbenzene is CCCCCc1cc(Br)c(C(F)F)cc1C.
What is the InChIKey of 1-bromo-2-(difluoromethyl)-4-methyl-5-pentylbenzene?
The InChIKey is GECGUHAJYNTIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2/c1-3-4-5-6-10-8-12(14)11(13(15)16)7-9(10)2/h7-8,13H,3-6H2,1-2H3.
What are the key properties of 1-bromo-2-(difluoromethyl)-4-methyl-5-pentylbenzene?
1-bromo-2-(difluoromethyl)-4-methyl-5-pentylbenzene has a molecular weight of 291.18 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(difluoromethyl)-4-methyl-5-pentylbenzene is sourced from PubChem (CID 145408883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).