1-bromo-2,4-difluoro-3-[(4-methylcyclohexyl)oxymethyl]benzene

C14H17BrF2O — CID 106269828

IUPAC1-bromo-2,4-difluoro-3-[(4-methylcyclohexyl)oxymethyl]benzene
SMILESCC1CCC(OCc2c(F)ccc(Br)c2F)CC1
InChIInChI=1S/C14H17BrF2O/c1-9-2-4-10(5-3-9)18-8-11-13(16)7-6-12(15)14(11)17/h6-7,9-10H,2-5,8H2,1H3
InChIKeySOKSUCUVKLTFPT-UHFFFAOYSA-N
MW319.19 g/mol
LogP4.82
Rot. Bonds3

About 1-bromo-2,4-difluoro-3-[(4-methylcyclohexyl)oxymethyl]benzene

1-bromo-2,4-difluoro-3-[(4-methylcyclohexyl)oxymethyl]benzene (PubChem CID 106269828) has the molecular formula C14H17BrF2O and a molecular weight of 319.19 g/mol. Its IUPAC name is 1-bromo-2,4-difluoro-3-[(4-methylcyclohexyl)oxymethyl]benzene.

Molecular Properties

Compound Name1-bromo-2,4-difluoro-3-[(4-methylcyclohexyl)oxymethyl]benzene
PubChem CID106269828
Molecular FormulaC14H17BrF2O
Molecular Weight319.19 g/mol
Exact Mass318.04
IUPAC Name1-bromo-2,4-difluoro-3-[(4-methylcyclohexyl)oxymethyl]benzene
SMILESCC1CCC(OCc2c(F)ccc(Br)c2F)CC1
InChIInChI=1S/C14H17BrF2O/c1-9-2-4-10(5-3-9)18-8-11-13(16)7-6-12(15)14(11)17/h6-7,9-10H,2-5,8H2,1H3
InChIKeySOKSUCUVKLTFPT-UHFFFAOYSA-N
XLogP4.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,4-difluoro-3-[(4-methylcyclohexyl)oxymethyl]benzene?
The IUPAC name of 1-bromo-2,4-difluoro-3-[(4-methylcyclohexyl)oxymethyl]benzene (CID 106269828) is 1-bromo-2,4-difluoro-3-[(4-methylcyclohexyl)oxymethyl]benzene.
What is the SMILES notation for 1-bromo-2,4-difluoro-3-[(4-methylcyclohexyl)oxymethyl]benzene?
The canonical SMILES for 1-bromo-2,4-difluoro-3-[(4-methylcyclohexyl)oxymethyl]benzene is CC1CCC(OCc2c(F)ccc(Br)c2F)CC1.
What is the InChIKey of 1-bromo-2,4-difluoro-3-[(4-methylcyclohexyl)oxymethyl]benzene?
The InChIKey is SOKSUCUVKLTFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF2O/c1-9-2-4-10(5-3-9)18-8-11-13(16)7-6-12(15)14(11)17/h6-7,9-10H,2-5,8H2,1H3.
What are the key properties of 1-bromo-2,4-difluoro-3-[(4-methylcyclohexyl)oxymethyl]benzene?
1-bromo-2,4-difluoro-3-[(4-methylcyclohexyl)oxymethyl]benzene has a molecular weight of 319.19 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,4-difluoro-3-[(4-methylcyclohexyl)oxymethyl]benzene is sourced from PubChem (CID 106269828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).