2-(4-bromoheptyl)-1,3-difluorobenzene

C13H17BrF2 — CID 114934494

IUPAC2-(4-bromoheptyl)-1,3-difluorobenzene
SMILESCCCC(Br)CCCc1c(F)cccc1F
InChIInChI=1S/C13H17BrF2/c1-2-5-10(14)6-3-7-11-12(15)8-4-9-13(11)16/h4,8-10H,2-3,5-7H2,1H3
InChIKeyVOUDWAPJVQAJDQ-UHFFFAOYSA-N
MW291.18 g/mol
LogP4.85
Rot. Bonds6

About 2-(4-bromoheptyl)-1,3-difluorobenzene

2-(4-bromoheptyl)-1,3-difluorobenzene (PubChem CID 114934494) has the molecular formula C13H17BrF2 and a molecular weight of 291.18 g/mol. Its IUPAC name is 2-(4-bromoheptyl)-1,3-difluorobenzene.

Molecular Properties

Compound Name2-(4-bromoheptyl)-1,3-difluorobenzene
PubChem CID114934494
Molecular FormulaC13H17BrF2
Molecular Weight291.18 g/mol
Exact Mass290.05
IUPAC Name2-(4-bromoheptyl)-1,3-difluorobenzene
SMILESCCCC(Br)CCCc1c(F)cccc1F
InChIInChI=1S/C13H17BrF2/c1-2-5-10(14)6-3-7-11-12(15)8-4-9-13(11)16/h4,8-10H,2-3,5-7H2,1H3
InChIKeyVOUDWAPJVQAJDQ-UHFFFAOYSA-N
XLogP4.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromohexyl)-1-chloro-3-fluorobenzene
CID 64507407
4-bromo-1-(4-bromoheptyl)-2-fluorobenzene
CID 64508963
2-(3-bromohexyl)-1,3-dichlorobenzene
CID 63471801
1-(8-bromoundecyl)-3-(difluoromethyl)-2-fluorobenzene
CID 175532320
4-(2,6-difluorophenyl)-N-ethyl-1-phenylbutan-1-amine
CID 114934436
N-[(2,6-difluorophenyl)methyl]octan-4-amine
CID 106023231
N-[(2,6-difluorophenyl)methyl]pentan-2-amine
CID 43177727
3-(4-bromoheptyl)pyridine
CID 104737066
1-fluoro-2-pentyl-3-propan-2-ylbenzene
CID 173336304
6-(2-chloro-6-fluorophenyl)hexan-3-amine
CID 64503216
1-fluoro-2,3-dioctylbenzene
CID 67729666
3-fluoro-2-pentylbenzoic acid
CID 173336327

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoheptyl)-1,3-difluorobenzene?
The IUPAC name of 2-(4-bromoheptyl)-1,3-difluorobenzene (CID 114934494) is 2-(4-bromoheptyl)-1,3-difluorobenzene.
What is the SMILES notation for 2-(4-bromoheptyl)-1,3-difluorobenzene?
The canonical SMILES for 2-(4-bromoheptyl)-1,3-difluorobenzene is CCCC(Br)CCCc1c(F)cccc1F.
What is the InChIKey of 2-(4-bromoheptyl)-1,3-difluorobenzene?
The InChIKey is VOUDWAPJVQAJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2/c1-2-5-10(14)6-3-7-11-12(15)8-4-9-13(11)16/h4,8-10H,2-3,5-7H2,1H3.
What are the key properties of 2-(4-bromoheptyl)-1,3-difluorobenzene?
2-(4-bromoheptyl)-1,3-difluorobenzene has a molecular weight of 291.18 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoheptyl)-1,3-difluorobenzene is sourced from PubChem (CID 114934494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).