propan-2-yl 2,3,3-trifluoroprop-2-enoate

C6H7F3O2 — CID 13033423

IUPACpropan-2-yl 2,3,3-trifluoroprop-2-enoate
SMILESCC(C)OC(=O)C(F)=C(F)F
InChIInChI=1S/C6H7F3O2/c1-3(2)11-6(10)4(7)5(8)9/h3H,1-2H3
InChIKeyMPTPRWRFWPYNGB-UHFFFAOYSA-N
MW168.11 g/mol
LogP2.02
Rot. Bonds2

About propan-2-yl 2,3,3-trifluoroprop-2-enoate

propan-2-yl 2,3,3-trifluoroprop-2-enoate (PubChem CID 13033423) has the molecular formula C6H7F3O2 and a molecular weight of 168.11 g/mol. Its IUPAC name is propan-2-yl 2,3,3-trifluoroprop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 2,3,3-trifluoroprop-2-enoate
PubChem CID13033423
Molecular FormulaC6H7F3O2
Molecular Weight168.11 g/mol
Exact Mass168.04
IUPAC Namepropan-2-yl 2,3,3-trifluoroprop-2-enoate
SMILESCC(C)OC(=O)C(F)=C(F)F
InChIInChI=1S/C6H7F3O2/c1-3(2)11-6(10)4(7)5(8)9/h3H,1-2H3
InChIKeyMPTPRWRFWPYNGB-UHFFFAOYSA-N
XLogP2.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl carbonochloridate
CID 7917
1,1,1,2-tetrafluoropropan-2-yl 2,3,3-trifluoroprop-2-enoate
CID 87871976
propan-2-yl 3,3-difluoroprop-2-enoate
CID 14616838
propan-2-yl 2-methylprop-2-enoate
CID 146421311
1,1,2-trifluoroethyl 2,3,3-trifluoroprop-2-enoate
CID 140506877
propan-2-yl N,N-difluorocarbamate
CID 536200
propan-2-yl 2-silylprop-2-enoate
CID 173200883
propan-2-yl carbonobromidate
CID 54038908
propan-2-yl acetate;hydrochloride
CID 87336432
propan-2-yl 2,4-dimethyl-3-propan-2-ylpent-2-enoate
CID 88632004
dipropan-2-yl 2-diazopropanedioate
CID 102531779
propan-2-yl 3-chloro-2-oxopropanoate
CID 45120097

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,3,3-trifluoroprop-2-enoate?
The IUPAC name of propan-2-yl 2,3,3-trifluoroprop-2-enoate (CID 13033423) is propan-2-yl 2,3,3-trifluoroprop-2-enoate.
What is the SMILES notation for propan-2-yl 2,3,3-trifluoroprop-2-enoate?
The canonical SMILES for propan-2-yl 2,3,3-trifluoroprop-2-enoate is CC(C)OC(=O)C(F)=C(F)F.
What is the InChIKey of propan-2-yl 2,3,3-trifluoroprop-2-enoate?
The InChIKey is MPTPRWRFWPYNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O2/c1-3(2)11-6(10)4(7)5(8)9/h3H,1-2H3.
What are the key properties of propan-2-yl 2,3,3-trifluoroprop-2-enoate?
propan-2-yl 2,3,3-trifluoroprop-2-enoate has a molecular weight of 168.11 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,3,3-trifluoroprop-2-enoate is sourced from PubChem (CID 13033423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).