1-(8-bromoundecyl)-3-(difluoromethyl)-2-fluorobenzene

C18H26BrF3 — CID 175532320

IUPAC1-(8-bromoundecyl)-3-(difluoromethyl)-2-fluorobenzene
SMILESCCCC(Br)CCCCCCCc1cccc(C(F)F)c1F
InChIInChI=1S/C18H26BrF3/c1-2-9-15(19)12-7-5-3-4-6-10-14-11-8-13-16(17(14)20)18(21)22/h8,11,13,15,18H,2-7,9-10,12H2,1H3
InChIKeyNIOFKIAIJILRGD-UHFFFAOYSA-N
MW379.30 g/mol
LogP7.21
Rot. Bonds11

About 1-(8-bromoundecyl)-3-(difluoromethyl)-2-fluorobenzene

1-(8-bromoundecyl)-3-(difluoromethyl)-2-fluorobenzene (PubChem CID 175532320) has the molecular formula C18H26BrF3 and a molecular weight of 379.30 g/mol. Its IUPAC name is 1-(8-bromoundecyl)-3-(difluoromethyl)-2-fluorobenzene.

Molecular Properties

Compound Name1-(8-bromoundecyl)-3-(difluoromethyl)-2-fluorobenzene
PubChem CID175532320
Molecular FormulaC18H26BrF3
Molecular Weight379.30 g/mol
Exact Mass378.12
IUPAC Name1-(8-bromoundecyl)-3-(difluoromethyl)-2-fluorobenzene
SMILESCCCC(Br)CCCCCCCc1cccc(C(F)F)c1F
InChIInChI=1S/C18H26BrF3/c1-2-9-15(19)12-7-5-3-4-6-10-14-11-8-13-16(17(14)20)18(21)22/h8,11,13,15,18H,2-7,9-10,12H2,1H3
InChIKeyNIOFKIAIJILRGD-UHFFFAOYSA-N
XLogP7.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.30
LogP ≤ 57.21
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'}

Analyze 1-(8-bromoundecyl)-3-(difluoromethyl)-2-fluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(difluoromethyl)-2-pentylbenzene
CID 162568517
2-(4-bromoheptyl)-1,3-difluorobenzene
CID 114934494
1-(2-fluoro-3-pentylphenyl)-2-methylpropan-1-ol
CID 173291689
1-bromo-2-fluoro-3-octylbenzene
CID 155052803
4-bromo-1-(4-bromoheptyl)-2-fluorobenzene
CID 64508963
3-(10,10-difluorodecyl)benzene-1,2-diol
CID 154435751
1-(4-bromoheptyl)-2-nitrobenzene
CID 55219833
1,2-di(nonyl)-3-tritetracontan-11-ylbenzene
CID 90921779
1-(1-bromoheptyl)-2,3-difluorobenzene
CID 10989939
4-[3-[1-(disulfanyl)ethyl]-2-fluorophenyl]butan-1-amine
CID 123862876
2-fluoro-1-(2-methylpropyl)-3-pentylbenzene
CID 173291771
2-bromo-1-(3-chloropropyl)-3-(difluoromethyl)benzene
CID 119018255

Frequently Asked Questions

What is the IUPAC name of 1-(8-bromoundecyl)-3-(difluoromethyl)-2-fluorobenzene?
The IUPAC name of 1-(8-bromoundecyl)-3-(difluoromethyl)-2-fluorobenzene (CID 175532320) is 1-(8-bromoundecyl)-3-(difluoromethyl)-2-fluorobenzene.
What is the SMILES notation for 1-(8-bromoundecyl)-3-(difluoromethyl)-2-fluorobenzene?
The canonical SMILES for 1-(8-bromoundecyl)-3-(difluoromethyl)-2-fluorobenzene is CCCC(Br)CCCCCCCc1cccc(C(F)F)c1F.
What is the InChIKey of 1-(8-bromoundecyl)-3-(difluoromethyl)-2-fluorobenzene?
The InChIKey is NIOFKIAIJILRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrF3/c1-2-9-15(19)12-7-5-3-4-6-10-14-11-8-13-16(17(14)20)18(21)22/h8,11,13,15,18H,2-7,9-10,12H2,1H3.
What are the key properties of 1-(8-bromoundecyl)-3-(difluoromethyl)-2-fluorobenzene?
1-(8-bromoundecyl)-3-(difluoromethyl)-2-fluorobenzene has a molecular weight of 379.30 g/mol, XLogP of 7.21, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-bromoundecyl)-3-(difluoromethyl)-2-fluorobenzene is sourced from PubChem (CID 175532320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).