5-(bromomethyl)-1,3-difluoro-2-hexoxybenzene

C13H17BrF2O — CID 79887890

IUPAC5-(bromomethyl)-1,3-difluoro-2-hexoxybenzene
SMILESCCCCCCOc1c(F)cc(CBr)cc1F
InChIInChI=1S/C13H17BrF2O/c1-2-3-4-5-6-17-13-11(15)7-10(9-14)8-12(13)16/h7-8H,2-6,9H2,1H3
InChIKeyKFOBLKBWWAUQIF-UHFFFAOYSA-N
MW307.18 g/mol
LogP4.82
Rot. Bonds7

About 5-(bromomethyl)-1,3-difluoro-2-hexoxybenzene

5-(bromomethyl)-1,3-difluoro-2-hexoxybenzene (PubChem CID 79887890) has the molecular formula C13H17BrF2O and a molecular weight of 307.18 g/mol. Its IUPAC name is 5-(bromomethyl)-1,3-difluoro-2-hexoxybenzene.

Molecular Properties

Compound Name5-(bromomethyl)-1,3-difluoro-2-hexoxybenzene
PubChem CID79887890
Molecular FormulaC13H17BrF2O
Molecular Weight307.18 g/mol
Exact Mass306.04
IUPAC Name5-(bromomethyl)-1,3-difluoro-2-hexoxybenzene
SMILESCCCCCCOc1c(F)cc(CBr)cc1F
InChIInChI=1S/C13H17BrF2O/c1-2-3-4-5-6-17-13-11(15)7-10(9-14)8-12(13)16/h7-8H,2-6,9H2,1H3
InChIKeyKFOBLKBWWAUQIF-UHFFFAOYSA-N
XLogP4.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(bromomethyl)-2-decoxy-1,3-difluorobenzene
CID 79881356
5-(bromomethyl)-1,3-dimethyl-2-nonoxybenzene
CID 63534828
1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene
CID 101373438
5-(bromomethyl)-2-(3-ethylsulfonylpropoxy)-1,3-difluorobenzene
CID 79888367
N-[(3,5-difluoro-4-heptoxyphenyl)methyl]ethanamine
CID 79892240
3,5-difluoro-4-hexoxybenzenethiol
CID 91657934
N-[(3,5-difluoro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine
CID 79883668
5-(bromomethyl)-1-methyl-2,3-dioctadecoxybenzene
CID 68925846
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
1,3-difluoro-2-octoxy-5-phenylbenzene
CID 15176798
5-(bromomethyl)-1-chloro-2-hexoxy-3-methoxybenzene
CID 43324495
5-(bromomethyl)-1-chloro-3-methoxy-2-octoxybenzene
CID 43324494

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-1,3-difluoro-2-hexoxybenzene?
The IUPAC name of 5-(bromomethyl)-1,3-difluoro-2-hexoxybenzene (CID 79887890) is 5-(bromomethyl)-1,3-difluoro-2-hexoxybenzene.
What is the SMILES notation for 5-(bromomethyl)-1,3-difluoro-2-hexoxybenzene?
The canonical SMILES for 5-(bromomethyl)-1,3-difluoro-2-hexoxybenzene is CCCCCCOc1c(F)cc(CBr)cc1F.
What is the InChIKey of 5-(bromomethyl)-1,3-difluoro-2-hexoxybenzene?
The InChIKey is KFOBLKBWWAUQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2O/c1-2-3-4-5-6-17-13-11(15)7-10(9-14)8-12(13)16/h7-8H,2-6,9H2,1H3.
What are the key properties of 5-(bromomethyl)-1,3-difluoro-2-hexoxybenzene?
5-(bromomethyl)-1,3-difluoro-2-hexoxybenzene has a molecular weight of 307.18 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-1,3-difluoro-2-hexoxybenzene is sourced from PubChem (CID 79887890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).