4-bromo-2-fluoro-1-[(4-pentylcyclohexyl)methoxy]benzene

C18H26BrFO — CID 59609871

IUPAC4-bromo-2-fluoro-1-[(4-pentylcyclohexyl)methoxy]benzene
SMILESCCCCCC1CCC(COc2ccc(Br)cc2F)CC1
InChIInChI=1S/C18H26BrFO/c1-2-3-4-5-14-6-8-15(9-7-14)13-21-18-11-10-16(19)12-17(18)20/h10-12,14-15H,2-9,13H2,1H3
InChIKeyKKLYXCYPMOKVRB-UHFFFAOYSA-N
MW357.31 g/mol
LogP6.35
Rot. Bonds7

About 4-bromo-2-fluoro-1-[(4-pentylcyclohexyl)methoxy]benzene

4-bromo-2-fluoro-1-[(4-pentylcyclohexyl)methoxy]benzene (PubChem CID 59609871) has the molecular formula C18H26BrFO and a molecular weight of 357.31 g/mol. Its IUPAC name is 4-bromo-2-fluoro-1-[(4-pentylcyclohexyl)methoxy]benzene.

Molecular Properties

Compound Name4-bromo-2-fluoro-1-[(4-pentylcyclohexyl)methoxy]benzene
PubChem CID59609871
Molecular FormulaC18H26BrFO
Molecular Weight357.31 g/mol
Exact Mass356.12
IUPAC Name4-bromo-2-fluoro-1-[(4-pentylcyclohexyl)methoxy]benzene
SMILESCCCCCC1CCC(COc2ccc(Br)cc2F)CC1
InChIInChI=1S/C18H26BrFO/c1-2-3-4-5-14-6-8-15(9-7-14)13-21-18-11-10-16(19)12-17(18)20/h10-12,14-15H,2-9,13H2,1H3
InChIKeyKKLYXCYPMOKVRB-UHFFFAOYSA-N
XLogP6.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.31
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-1-[(4-pentylcyclohexyl)methoxy]benzene?
The IUPAC name of 4-bromo-2-fluoro-1-[(4-pentylcyclohexyl)methoxy]benzene (CID 59609871) is 4-bromo-2-fluoro-1-[(4-pentylcyclohexyl)methoxy]benzene.
What is the SMILES notation for 4-bromo-2-fluoro-1-[(4-pentylcyclohexyl)methoxy]benzene?
The canonical SMILES for 4-bromo-2-fluoro-1-[(4-pentylcyclohexyl)methoxy]benzene is CCCCCC1CCC(COc2ccc(Br)cc2F)CC1.
What is the InChIKey of 4-bromo-2-fluoro-1-[(4-pentylcyclohexyl)methoxy]benzene?
The InChIKey is KKLYXCYPMOKVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrFO/c1-2-3-4-5-14-6-8-15(9-7-14)13-21-18-11-10-16(19)12-17(18)20/h10-12,14-15H,2-9,13H2,1H3.
What are the key properties of 4-bromo-2-fluoro-1-[(4-pentylcyclohexyl)methoxy]benzene?
4-bromo-2-fluoro-1-[(4-pentylcyclohexyl)methoxy]benzene has a molecular weight of 357.31 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-1-[(4-pentylcyclohexyl)methoxy]benzene is sourced from PubChem (CID 59609871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).