(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-yl) butanoate

C7H8Cl2F4O2 — CID 53438395

IUPAC(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-yl) butanoate
SMILESCCCC(=O)OC(C(F)(F)Cl)C(F)(F)Cl
InChIInChI=1S/C7H8Cl2F4O2/c1-2-3-4(14)15-5(6(8,10)11)7(9,12)13/h5H,2-3H2,1H3
InChIKeyZZCRHICXNKRHIC-UHFFFAOYSA-N
MW271.04 g/mol
LogP3.36
Rot. Bonds5

About (1,3-dichloro-1,1,3,3-tetrafluoropropan-2-yl) butanoate

(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-yl) butanoate (PubChem CID 53438395) has the molecular formula C7H8Cl2F4O2 and a molecular weight of 271.04 g/mol. Its IUPAC name is (1,3-dichloro-1,1,3,3-tetrafluoropropan-2-yl) butanoate.

Molecular Properties

Compound Name(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-yl) butanoate
PubChem CID53438395
Molecular FormulaC7H8Cl2F4O2
Molecular Weight271.04 g/mol
Exact Mass269.98
IUPAC Name(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-yl) butanoate
SMILESCCCC(=O)OC(C(F)(F)Cl)C(F)(F)Cl
InChIInChI=1S/C7H8Cl2F4O2/c1-2-3-4(14)15-5(6(8,10)11)7(9,12)13/h5H,2-3H2,1H3
InChIKeyZZCRHICXNKRHIC-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.04
LogP ≤ 53.36
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

(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-yl) dodecanoate
CID 154319228
1,1,1-trifluoropropan-2-yl butanoate
CID 135290882
ethyl (3S)-3-butanoyloxy-4,4,4-trifluorobutanoate
CID 131860446
(3-dipropoxyphosphoryl-1,1,1-trifluoropropan-2-yl) butanoate
CID 101229328
CID 174077427
CID 174077427
1-bromoethyl butanoate
CID 21202083
[(2S)-3-di(propan-2-yloxy)phosphoryl-1,1,1-trifluoropropan-2-yl] butanoate
CID 101229327
1-aminopropyl butanoate
CID 174612990
1,1,1-trichloropentan-2-one
CID 87815684
[(2R)-1-oxopropan-2-yl] butanoate
CID 124506646
(2,2-difluoro-1-oxo-1-pyrrolidin-1-yloctan-3-yl) butanoate
CID 102378786
chloro butanoate;silver
CID 175006777

Frequently Asked Questions

What is the IUPAC name of (1,3-dichloro-1,1,3,3-tetrafluoropropan-2-yl) butanoate?
The IUPAC name of (1,3-dichloro-1,1,3,3-tetrafluoropropan-2-yl) butanoate (CID 53438395) is (1,3-dichloro-1,1,3,3-tetrafluoropropan-2-yl) butanoate.
What is the SMILES notation for (1,3-dichloro-1,1,3,3-tetrafluoropropan-2-yl) butanoate?
The canonical SMILES for (1,3-dichloro-1,1,3,3-tetrafluoropropan-2-yl) butanoate is CCCC(=O)OC(C(F)(F)Cl)C(F)(F)Cl.
What is the InChIKey of (1,3-dichloro-1,1,3,3-tetrafluoropropan-2-yl) butanoate?
The InChIKey is ZZCRHICXNKRHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2F4O2/c1-2-3-4(14)15-5(6(8,10)11)7(9,12)13/h5H,2-3H2,1H3.
What are the key properties of (1,3-dichloro-1,1,3,3-tetrafluoropropan-2-yl) butanoate?
(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-yl) butanoate has a molecular weight of 271.04 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dichloro-1,1,3,3-tetrafluoropropan-2-yl) butanoate is sourced from PubChem (CID 53438395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).