1-(bromomethyl)-3-(difluoromethoxy)cyclohexane

C8H13BrF2O — CID 170898300

IUPAC1-(bromomethyl)-3-(difluoromethoxy)cyclohexane
SMILESFC(F)OC1CCCC(CBr)C1
InChIInChI=1S/C8H13BrF2O/c9-5-6-2-1-3-7(4-6)12-8(10)11/h6-8H,1-5H2
InChIKeyRPQYHYCPGUPVIN-UHFFFAOYSA-N
MW243.09 g/mol
LogP3.18
Rot. Bonds3

About 1-(bromomethyl)-3-(difluoromethoxy)cyclohexane

1-(bromomethyl)-3-(difluoromethoxy)cyclohexane (PubChem CID 170898300) has the molecular formula C8H13BrF2O and a molecular weight of 243.09 g/mol. Its IUPAC name is 1-(bromomethyl)-3-(difluoromethoxy)cyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-3-(difluoromethoxy)cyclohexane
PubChem CID170898300
Molecular FormulaC8H13BrF2O
Molecular Weight243.09 g/mol
Exact Mass242.01
IUPAC Name1-(bromomethyl)-3-(difluoromethoxy)cyclohexane
SMILESFC(F)OC1CCCC(CBr)C1
InChIInChI=1S/C8H13BrF2O/c9-5-6-2-1-3-7(4-6)12-8(10)11/h6-8H,1-5H2
InChIKeyRPQYHYCPGUPVIN-UHFFFAOYSA-N
XLogP3.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.09
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(difluoromethoxy)cyclohexyl]acetic acid
CID 84722601
trans-(1S,3S)-3-(difluoromethoxy)cyclohexan-1-amine
CID 99707197
cis-(1R,3S)-3-(difluoromethoxy)cyclohexan-1-amine
CID 99707198
1-(difluoromethoxy)-3-propan-2-ylcyclohexane
CID 89268297
2-[3-(difluoromethoxy)cyclopentyl]acetic acid
CID 84720257
3-(bromomethyl)cyclohexan-1-amine
CID 89245957
trans-(1S,3S)-1-ethyl-3-propan-2-yloxycyclohexane
CID 177191810
2-[3-(difluoromethoxy)cyclopentyl]-N-methylethanamine
CID 84720014
2-(3-ethylcyclohexyl)oxypropane-1,3-diol
CID 139529013
[3-(bromomethyl)cyclohexyl]-hydroxyiminoborane
CID 176736869
3-(difluoromethoxy)cyclobutan-1-amine;hydrochloride
CID 127263764
1-sulfanyloxy-3-[(3-sulfanyloxycyclohexyl)methoxymethyl]cyclohexane
CID 140640052

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-(difluoromethoxy)cyclohexane?
The IUPAC name of 1-(bromomethyl)-3-(difluoromethoxy)cyclohexane (CID 170898300) is 1-(bromomethyl)-3-(difluoromethoxy)cyclohexane.
What is the SMILES notation for 1-(bromomethyl)-3-(difluoromethoxy)cyclohexane?
The canonical SMILES for 1-(bromomethyl)-3-(difluoromethoxy)cyclohexane is FC(F)OC1CCCC(CBr)C1.
What is the InChIKey of 1-(bromomethyl)-3-(difluoromethoxy)cyclohexane?
The InChIKey is RPQYHYCPGUPVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrF2O/c9-5-6-2-1-3-7(4-6)12-8(10)11/h6-8H,1-5H2.
What are the key properties of 1-(bromomethyl)-3-(difluoromethoxy)cyclohexane?
1-(bromomethyl)-3-(difluoromethoxy)cyclohexane has a molecular weight of 243.09 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-(difluoromethoxy)cyclohexane is sourced from PubChem (CID 170898300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).