1-bromo-2,3-difluoro-4-(3-propylcyclopentyl)oxybenzene

C14H17BrF2O — CID 118362130

IUPAC1-bromo-2,3-difluoro-4-(3-propylcyclopentyl)oxybenzene
SMILESCCCC1CCC(Oc2ccc(Br)c(F)c2F)C1
InChIInChI=1S/C14H17BrF2O/c1-2-3-9-4-5-10(8-9)18-12-7-6-11(15)13(16)14(12)17/h6-7,9-10H,2-5,8H2,1H3
InChIKeyYSTOBZJWIHMDFH-UHFFFAOYSA-N
MW319.19 g/mol
LogP5.07
Rot. Bonds4

About 1-bromo-2,3-difluoro-4-(3-propylcyclopentyl)oxybenzene

1-bromo-2,3-difluoro-4-(3-propylcyclopentyl)oxybenzene (PubChem CID 118362130) has the molecular formula C14H17BrF2O and a molecular weight of 319.19 g/mol. Its IUPAC name is 1-bromo-2,3-difluoro-4-(3-propylcyclopentyl)oxybenzene.

Molecular Properties

Compound Name1-bromo-2,3-difluoro-4-(3-propylcyclopentyl)oxybenzene
PubChem CID118362130
Molecular FormulaC14H17BrF2O
Molecular Weight319.19 g/mol
Exact Mass318.04
IUPAC Name1-bromo-2,3-difluoro-4-(3-propylcyclopentyl)oxybenzene
SMILESCCCC1CCC(Oc2ccc(Br)c(F)c2F)C1
InChIInChI=1S/C14H17BrF2O/c1-2-3-9-4-5-10(8-9)18-12-7-6-11(15)13(16)14(12)17/h6-7,9-10H,2-5,8H2,1H3
InChIKeyYSTOBZJWIHMDFH-UHFFFAOYSA-N
XLogP5.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.19
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethylcyclohexyl)-2,3-difluoro-4-(3-propylcyclopentyl)oxybenzene
CID 174722829
1-bromo-4-(3-propylcyclopentyl)oxybenzene
CID 141355711
[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate
CID 70398741
2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67954958
[2-bromo-4-(3-ethylcyclohexyl)oxy-3-fluorophenyl]methanamine
CID 107532709
2,3-difluoro-1,4-bis[(3-propylcyclobutyl)methoxy]benzene
CID 153282428
2-[(4-ethyl-2,3-difluorophenoxy)methyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967207
[2-(3-bromo-2,6-difluorophenyl)-4-propylcyclohexyl]methanamine
CID 106943871
2-[4-[(2,3-difluoro-4-methylphenoxy)methyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967271
[2-bromo-4-(3,4-dimethylcyclohexyl)oxy-3-fluorophenyl]methanamine
CID 107532712
4-(4-ethylcyclohexyl)oxy-2,3-difluorobenzenesulfonamide
CID 64747563
1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene
CID 58953361

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3-difluoro-4-(3-propylcyclopentyl)oxybenzene?
The IUPAC name of 1-bromo-2,3-difluoro-4-(3-propylcyclopentyl)oxybenzene (CID 118362130) is 1-bromo-2,3-difluoro-4-(3-propylcyclopentyl)oxybenzene.
What is the SMILES notation for 1-bromo-2,3-difluoro-4-(3-propylcyclopentyl)oxybenzene?
The canonical SMILES for 1-bromo-2,3-difluoro-4-(3-propylcyclopentyl)oxybenzene is CCCC1CCC(Oc2ccc(Br)c(F)c2F)C1.
What is the InChIKey of 1-bromo-2,3-difluoro-4-(3-propylcyclopentyl)oxybenzene?
The InChIKey is YSTOBZJWIHMDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF2O/c1-2-3-9-4-5-10(8-9)18-12-7-6-11(15)13(16)14(12)17/h6-7,9-10H,2-5,8H2,1H3.
What are the key properties of 1-bromo-2,3-difluoro-4-(3-propylcyclopentyl)oxybenzene?
1-bromo-2,3-difluoro-4-(3-propylcyclopentyl)oxybenzene has a molecular weight of 319.19 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3-difluoro-4-(3-propylcyclopentyl)oxybenzene is sourced from PubChem (CID 118362130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).