propyl 3-bromo-3,3-dichloro-2,2-difluoropropanoate

C6H7BrCl2F2O2 — CID 141447720

IUPACpropyl 3-bromo-3,3-dichloro-2,2-difluoropropanoate
SMILESCCCOC(=O)C(F)(F)C(Cl)(Cl)Br
InChIInChI=1S/C6H7BrCl2F2O2/c1-2-3-13-4(12)5(10,11)6(7,8)9/h2-3H2,1H3
InChIKeyRTCPFDHJCPCUOY-UHFFFAOYSA-N
MW299.93 g/mol
LogP3.10
Rot. Bonds4

About propyl 3-bromo-3,3-dichloro-2,2-difluoropropanoate

propyl 3-bromo-3,3-dichloro-2,2-difluoropropanoate (PubChem CID 141447720) has the molecular formula C6H7BrCl2F2O2 and a molecular weight of 299.93 g/mol. Its IUPAC name is propyl 3-bromo-3,3-dichloro-2,2-difluoropropanoate.

Molecular Properties

Compound Namepropyl 3-bromo-3,3-dichloro-2,2-difluoropropanoate
PubChem CID141447720
Molecular FormulaC6H7BrCl2F2O2
Molecular Weight299.93 g/mol
Exact Mass297.90
IUPAC Namepropyl 3-bromo-3,3-dichloro-2,2-difluoropropanoate
SMILESCCCOC(=O)C(F)(F)C(Cl)(Cl)Br
InChIInChI=1S/C6H7BrCl2F2O2/c1-2-3-13-4(12)5(10,11)6(7,8)9/h2-3H2,1H3
InChIKeyRTCPFDHJCPCUOY-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.93
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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propyl 2,2,4-trifluoro-3-oxobutanoate
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CID 521107
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CID 58070631
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CID 92840466
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CID 91725228
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
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CID 87112478

Frequently Asked Questions

What is the IUPAC name of propyl 3-bromo-3,3-dichloro-2,2-difluoropropanoate?
The IUPAC name of propyl 3-bromo-3,3-dichloro-2,2-difluoropropanoate (CID 141447720) is propyl 3-bromo-3,3-dichloro-2,2-difluoropropanoate.
What is the SMILES notation for propyl 3-bromo-3,3-dichloro-2,2-difluoropropanoate?
The canonical SMILES for propyl 3-bromo-3,3-dichloro-2,2-difluoropropanoate is CCCOC(=O)C(F)(F)C(Cl)(Cl)Br.
What is the InChIKey of propyl 3-bromo-3,3-dichloro-2,2-difluoropropanoate?
The InChIKey is RTCPFDHJCPCUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrCl2F2O2/c1-2-3-13-4(12)5(10,11)6(7,8)9/h2-3H2,1H3.
What are the key properties of propyl 3-bromo-3,3-dichloro-2,2-difluoropropanoate?
propyl 3-bromo-3,3-dichloro-2,2-difluoropropanoate has a molecular weight of 299.93 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-bromo-3,3-dichloro-2,2-difluoropropanoate is sourced from PubChem (CID 141447720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).