1-[(2-bromo-5-propylcyclohexyl)methyl]-2,3-difluorobenzene

C16H21BrF2 — CID 55192642

IUPAC1-[(2-bromo-5-propylcyclohexyl)methyl]-2,3-difluorobenzene
SMILESCCCC1CCC(Br)C(Cc2cccc(F)c2F)C1
InChIInChI=1S/C16H21BrF2/c1-2-4-11-7-8-14(17)13(9-11)10-12-5-3-6-15(18)16(12)19/h3,5-6,11,13-14H,2,4,7-10H2,1H3
InChIKeyZPGFHWDCHRDZPU-UHFFFAOYSA-N
MW331.24 g/mol
LogP5.49
Rot. Bonds4

About 1-[(2-bromo-5-propylcyclohexyl)methyl]-2,3-difluorobenzene

1-[(2-bromo-5-propylcyclohexyl)methyl]-2,3-difluorobenzene (PubChem CID 55192642) has the molecular formula C16H21BrF2 and a molecular weight of 331.24 g/mol. Its IUPAC name is 1-[(2-bromo-5-propylcyclohexyl)methyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[(2-bromo-5-propylcyclohexyl)methyl]-2,3-difluorobenzene
PubChem CID55192642
Molecular FormulaC16H21BrF2
Molecular Weight331.24 g/mol
Exact Mass330.08
IUPAC Name1-[(2-bromo-5-propylcyclohexyl)methyl]-2,3-difluorobenzene
SMILESCCCC1CCC(Br)C(Cc2cccc(F)c2F)C1
InChIInChI=1S/C16H21BrF2/c1-2-4-11-7-8-14(17)13(9-11)10-12-5-3-6-15(18)16(12)19/h3,5-6,11,13-14H,2,4,7-10H2,1H3
InChIKeyZPGFHWDCHRDZPU-UHFFFAOYSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.24
LogP ≤ 55.49
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-bromo-1-[(2-bromo-5-propylcyclohexyl)methyl]-4-fluorobenzene
CID 63470892
1-[2-[(2-fluorophenyl)methyl]-4-propylcyclohexyl]-N-methylmethanamine
CID 81029072
1-[(2-chloro-5-propylcyclohexyl)methyl]-2-fluoro-3-nitrobenzene
CID 107350544
4-[(2-bromo-5-propylcyclohexyl)methyl]-2-fluoro-1-methoxybenzene
CID 63473181
4-bromo-3-[(2,3-difluorophenyl)methyl]oxane
CID 106471640
1-[(3-bromocyclohexyl)methyl]-2,3-difluorobenzene
CID 64507155
[2-(2,3-difluorophenyl)-1-(4-propylcyclohexyl)ethyl]hydrazine
CID 105232337
1-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methoxybenzene
CID 63473365
2-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-propylcyclohexan-1-ol
CID 62610633
1-[(2-bromo-5-phenylcyclohexyl)methyl]-2-fluorobenzene
CID 63471287
N-[[2-[(2,3-difluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81028870
2-[(2,3-difluorophenyl)methyl]cyclopentan-1-amine
CID 61381585

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-propylcyclohexyl)methyl]-2,3-difluorobenzene?
The IUPAC name of 1-[(2-bromo-5-propylcyclohexyl)methyl]-2,3-difluorobenzene (CID 55192642) is 1-[(2-bromo-5-propylcyclohexyl)methyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[(2-bromo-5-propylcyclohexyl)methyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[(2-bromo-5-propylcyclohexyl)methyl]-2,3-difluorobenzene is CCCC1CCC(Br)C(Cc2cccc(F)c2F)C1.
What is the InChIKey of 1-[(2-bromo-5-propylcyclohexyl)methyl]-2,3-difluorobenzene?
The InChIKey is ZPGFHWDCHRDZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrF2/c1-2-4-11-7-8-14(17)13(9-11)10-12-5-3-6-15(18)16(12)19/h3,5-6,11,13-14H,2,4,7-10H2,1H3.
What are the key properties of 1-[(2-bromo-5-propylcyclohexyl)methyl]-2,3-difluorobenzene?
1-[(2-bromo-5-propylcyclohexyl)methyl]-2,3-difluorobenzene has a molecular weight of 331.24 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-propylcyclohexyl)methyl]-2,3-difluorobenzene is sourced from PubChem (CID 55192642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).