1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclobutane

C9H14BrF3O — CID 82955243

IUPAC1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclobutane
SMILESFC(F)(F)CCOCC1(CBr)CCC1
InChIInChI=1S/C9H14BrF3O/c10-6-8(2-1-3-8)7-14-5-4-9(11,12)13/h1-7H2
InChIKeyCOVPVBQNYHMMKX-UHFFFAOYSA-N
MW275.11 g/mol
LogP3.52
Rot. Bonds5

About 1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclobutane

1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclobutane (PubChem CID 82955243) has the molecular formula C9H14BrF3O and a molecular weight of 275.11 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclobutane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclobutane
PubChem CID82955243
Molecular FormulaC9H14BrF3O
Molecular Weight275.11 g/mol
Exact Mass274.02
IUPAC Name1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclobutane
SMILESFC(F)(F)CCOCC1(CBr)CCC1
InChIInChI=1S/C9H14BrF3O/c10-6-8(2-1-3-8)7-14-5-4-9(11,12)13/h1-7H2
InChIKeyCOVPVBQNYHMMKX-UHFFFAOYSA-N
XLogP3.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.11
LogP ≤ 53.52
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

1-(Bromomethyl)-1-(2,2,2-trifluoroethoxymethyl)cyclobutane
CID 65007309
1-(Bromomethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclobutane
CID 66048001
1-(Bromomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclobutane
CID 66049312
1-Bromo-2,2-dimethyl-5-(2,2,2-trifluoroethoxy)pentane
CID 66049919
1-(Bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cyclobutane
CID 66275449
2-Bromo-1,1-dimethyl-4-(2,2,2-trifluoroethoxy)cyclobutane
CID 66345088
2-Bromo-1,1-dimethyl-4-(1,1,1-trifluoropropan-2-yloxy)cyclobutane
CID 66358898
1-Bromo-2-(bromomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentane
CID 79453880
1-(Bromomethyl)-1-(2,2-difluoroethoxymethyl)cyclobutane
CID 82005065
2-Bromo-4-(2,2-difluoroethoxy)-1,1-dimethylcyclobutane
CID 82009086
1-(Bromomethyl)-1-(4,4,4-trifluorobutoxymethyl)cyclobutane
CID 82788594
2-Bromo-1,1-dimethyl-4-(4,4,4-trifluorobutoxy)cyclobutane
CID 82795107

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclobutane?
The IUPAC name of 1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclobutane (CID 82955243) is 1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclobutane.
What is the SMILES notation for 1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclobutane?
The canonical SMILES for 1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclobutane is FC(F)(F)CCOCC1(CBr)CCC1.
What is the InChIKey of 1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclobutane?
The InChIKey is COVPVBQNYHMMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrF3O/c10-6-8(2-1-3-8)7-14-5-4-9(11,12)13/h1-7H2.
What are the key properties of 1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclobutane?
1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclobutane has a molecular weight of 275.11 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-(3,3,3-trifluoropropoxymethyl)cyclobutane is sourced from PubChem (CID 82955243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).