2-(1-bromoheptyl)-1,3-difluoro-5-methoxybenzene

C14H19BrF2O — CID 114753540

IUPAC2-(1-bromoheptyl)-1,3-difluoro-5-methoxybenzene
SMILESCCCCCCC(Br)c1c(F)cc(OC)cc1F
InChIInChI=1S/C14H19BrF2O/c1-3-4-5-6-7-11(15)14-12(16)8-10(18-2)9-13(14)17/h8-9,11H,3-7H2,1-2H3
InChIKeyXZTNXBXBJRIRMI-UHFFFAOYSA-N
MW321.21 g/mol
LogP5.38
Rot. Bonds7

About 2-(1-bromoheptyl)-1,3-difluoro-5-methoxybenzene

2-(1-bromoheptyl)-1,3-difluoro-5-methoxybenzene (PubChem CID 114753540) has the molecular formula C14H19BrF2O and a molecular weight of 321.21 g/mol. Its IUPAC name is 2-(1-bromoheptyl)-1,3-difluoro-5-methoxybenzene.

Molecular Properties

Compound Name2-(1-bromoheptyl)-1,3-difluoro-5-methoxybenzene
PubChem CID114753540
Molecular FormulaC14H19BrF2O
Molecular Weight321.21 g/mol
Exact Mass320.06
IUPAC Name2-(1-bromoheptyl)-1,3-difluoro-5-methoxybenzene
SMILESCCCCCCC(Br)c1c(F)cc(OC)cc1F
InChIInChI=1S/C14H19BrF2O/c1-3-4-5-6-7-11(15)14-12(16)8-10(18-2)9-13(14)17/h8-9,11H,3-7H2,1-2H3
InChIKeyXZTNXBXBJRIRMI-UHFFFAOYSA-N
XLogP5.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.21
LogP ≤ 55.38
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

2-(1-bromooctyl)-1,3,5-trimethoxybenzene
CID 63438336
1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine
CID 54880583
(1R)-1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine;hydrochloride
CID 171215785
1-(1-bromohexyl)-2-fluoro-4,5-dimethoxybenzene
CID 63447638
4-(1-bromononyl)-2-fluoro-1-methoxybenzene
CID 65426024
2-bromo-1-(1-bromononyl)-4-methoxybenzene
CID 65426591
2-(1-bromo-3-cyclohexylpropyl)-1,3-difluoro-5-methoxybenzene
CID 63435242
2-(1-bromononyl)-1,3,5-trimethylbenzene
CID 65428123
1-(2-fluoro-4-methoxyphenyl)heptan-1-amine
CID 81305340
1-[(1S)-1-(2,6-difluoro-4-methoxyphenyl)hexyl]piperazine;hydrochloride
CID 171167769
1-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)hexyl]piperazine;hydrochloride
CID 171173084
(1S)-1-(2,6-difluoro-4-methoxyphenyl)pentane-1,5-diamine
CID 171235409

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromoheptyl)-1,3-difluoro-5-methoxybenzene?
The IUPAC name of 2-(1-bromoheptyl)-1,3-difluoro-5-methoxybenzene (CID 114753540) is 2-(1-bromoheptyl)-1,3-difluoro-5-methoxybenzene.
What is the SMILES notation for 2-(1-bromoheptyl)-1,3-difluoro-5-methoxybenzene?
The canonical SMILES for 2-(1-bromoheptyl)-1,3-difluoro-5-methoxybenzene is CCCCCCC(Br)c1c(F)cc(OC)cc1F.
What is the InChIKey of 2-(1-bromoheptyl)-1,3-difluoro-5-methoxybenzene?
The InChIKey is XZTNXBXBJRIRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF2O/c1-3-4-5-6-7-11(15)14-12(16)8-10(18-2)9-13(14)17/h8-9,11H,3-7H2,1-2H3.
What are the key properties of 2-(1-bromoheptyl)-1,3-difluoro-5-methoxybenzene?
2-(1-bromoheptyl)-1,3-difluoro-5-methoxybenzene has a molecular weight of 321.21 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoheptyl)-1,3-difluoro-5-methoxybenzene is sourced from PubChem (CID 114753540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).