ethyl (2R,3R)-2-(2,2-dichloroethenyl)-3-fluoroheptanoate

C11H17Cl2FO2 — CID 132579877

IUPACethyl (2R,3R)-2-(2,2-dichloroethenyl)-3-fluoroheptanoate
SMILESCCCC[C@@H](F)[C@H](C=C(Cl)Cl)C(=O)OCC
InChIInChI=1S/C11H17Cl2FO2/c1-3-5-6-9(14)8(7-10(12)13)11(15)16-4-2/h7-9H,3-6H2,1-2H3/t8-,9+/m0/s1
InChIKeyQCOZUUSJUFRRCA-DTWKUNHWSA-N
MW271.16 g/mol
LogP4.01
Rot. Bonds7

About ethyl (2R,3R)-2-(2,2-dichloroethenyl)-3-fluoroheptanoate

ethyl (2R,3R)-2-(2,2-dichloroethenyl)-3-fluoroheptanoate (PubChem CID 132579877) has the molecular formula C11H17Cl2FO2 and a molecular weight of 271.16 g/mol. Its IUPAC name is ethyl (2R,3R)-2-(2,2-dichloroethenyl)-3-fluoroheptanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-(2,2-dichloroethenyl)-3-fluoroheptanoate
PubChem CID132579877
Molecular FormulaC11H17Cl2FO2
Molecular Weight271.16 g/mol
Exact Mass270.06
IUPAC Nameethyl (2R,3R)-2-(2,2-dichloroethenyl)-3-fluoroheptanoate
SMILESCCCC[C@@H](F)[C@H](C=C(Cl)Cl)C(=O)OCC
InChIInChI=1S/C11H17Cl2FO2/c1-3-5-6-9(14)8(7-10(12)13)11(15)16-4-2/h7-9H,3-6H2,1-2H3/t8-,9+/m0/s1
InChIKeyQCOZUUSJUFRRCA-DTWKUNHWSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.16
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-acetyl-4,4-dichlorobut-3-enoate
CID 46495044
ethyl (2R)-2-fluoroheptanoate
CID 102068873
ethyl 2-methylhexanoate
CID 12714009
ethyl 2-aminohexanoate;hydrochloride
CID 18387178
ethyl 2-bromo-3-formylheptanoate
CID 139903266
diethyl 2,3-difluorobutanedioate
CID 12868425
butyl 4,4-dichloro-2-(hydroxymethyl)but-3-enoate
CID 19068503
ethyl (E)-2-(2,2-dichloroethenyl)hept-3-enoate
CID 102459005
ethyl 2-fluoro-4-methylpent-3-enoate
CID 101176666
ethyl 2-carbamoylhexanoate
CID 13444608
ethyl (2R,3S)-2,3-dimethylheptanoate
CID 12933610
ethyl 2,3,5-trifluoropentanoate
CID 174529809

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-(2,2-dichloroethenyl)-3-fluoroheptanoate?
The IUPAC name of ethyl (2R,3R)-2-(2,2-dichloroethenyl)-3-fluoroheptanoate (CID 132579877) is ethyl (2R,3R)-2-(2,2-dichloroethenyl)-3-fluoroheptanoate.
What is the SMILES notation for ethyl (2R,3R)-2-(2,2-dichloroethenyl)-3-fluoroheptanoate?
The canonical SMILES for ethyl (2R,3R)-2-(2,2-dichloroethenyl)-3-fluoroheptanoate is CCCC[C@@H](F)[C@H](C=C(Cl)Cl)C(=O)OCC.
What is the InChIKey of ethyl (2R,3R)-2-(2,2-dichloroethenyl)-3-fluoroheptanoate?
The InChIKey is QCOZUUSJUFRRCA-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H17Cl2FO2/c1-3-5-6-9(14)8(7-10(12)13)11(15)16-4-2/h7-9H,3-6H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of ethyl (2R,3R)-2-(2,2-dichloroethenyl)-3-fluoroheptanoate?
ethyl (2R,3R)-2-(2,2-dichloroethenyl)-3-fluoroheptanoate has a molecular weight of 271.16 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-(2,2-dichloroethenyl)-3-fluoroheptanoate is sourced from PubChem (CID 132579877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).