(2-bromo-3,3,3-trifluoropropoxy)methylcyclopentane

C9H14BrF3O — CID 66324321

IUPAC(2-bromo-3,3,3-trifluoropropoxy)methylcyclopentane
SMILESFC(F)(F)C(Br)COCC1CCCC1
InChIInChI=1S/C9H14BrF3O/c10-8(9(11,12)13)6-14-5-7-3-1-2-4-7/h7-8H,1-6H2
InChIKeyDTIHABNIMQGAAD-UHFFFAOYSA-N
MW275.11 g/mol
LogP3.52
Rot. Bonds4

About (2-bromo-3,3,3-trifluoropropoxy)methylcyclopentane

(2-bromo-3,3,3-trifluoropropoxy)methylcyclopentane (PubChem CID 66324321) has the molecular formula C9H14BrF3O and a molecular weight of 275.11 g/mol. Its IUPAC name is (2-bromo-3,3,3-trifluoropropoxy)methylcyclopentane.

Molecular Properties

Compound Name(2-bromo-3,3,3-trifluoropropoxy)methylcyclopentane
PubChem CID66324321
Molecular FormulaC9H14BrF3O
Molecular Weight275.11 g/mol
Exact Mass274.02
IUPAC Name(2-bromo-3,3,3-trifluoropropoxy)methylcyclopentane
SMILESFC(F)(F)C(Br)COCC1CCCC1
InChIInChI=1S/C9H14BrF3O/c10-8(9(11,12)13)6-14-5-7-3-1-2-4-7/h7-8H,1-6H2
InChIKeyDTIHABNIMQGAAD-UHFFFAOYSA-N
XLogP3.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-3,3,3-trifluoropropoxy)methylcyclopentane?
The IUPAC name of (2-bromo-3,3,3-trifluoropropoxy)methylcyclopentane (CID 66324321) is (2-bromo-3,3,3-trifluoropropoxy)methylcyclopentane.
What is the SMILES notation for (2-bromo-3,3,3-trifluoropropoxy)methylcyclopentane?
The canonical SMILES for (2-bromo-3,3,3-trifluoropropoxy)methylcyclopentane is FC(F)(F)C(Br)COCC1CCCC1.
What is the InChIKey of (2-bromo-3,3,3-trifluoropropoxy)methylcyclopentane?
The InChIKey is DTIHABNIMQGAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrF3O/c10-8(9(11,12)13)6-14-5-7-3-1-2-4-7/h7-8H,1-6H2.
What are the key properties of (2-bromo-3,3,3-trifluoropropoxy)methylcyclopentane?
(2-bromo-3,3,3-trifluoropropoxy)methylcyclopentane has a molecular weight of 275.11 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3,3,3-trifluoropropoxy)methylcyclopentane is sourced from PubChem (CID 66324321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).