(4-butanoylphenyl) (2S)-2,3,3,3-tetrafluoro-2-methoxypropanoate

C14H14F4O4 — CID 7282725

IUPAC(4-butanoylphenyl) (2S)-2,3,3,3-tetrafluoro-2-methoxypropanoate
SMILESCCCC(=O)c1ccc(OC(=O)[C@@](F)(OC)C(F)(F)F)cc1
InChIInChI=1S/C14H14F4O4/c1-3-4-11(19)9-5-7-10(8-6-9)22-12(20)13(15,21-2)14(16,17)18/h5-8H,3-4H2,1-2H3/t13-/m1/s1
InChIKeyJSHRYALWADGWMI-CYBMUJFWSA-N
MW322.25 g/mol
LogP3.45
Rot. Bonds6

About (4-butanoylphenyl) (2S)-2,3,3,3-tetrafluoro-2-methoxypropanoate

(4-butanoylphenyl) (2S)-2,3,3,3-tetrafluoro-2-methoxypropanoate (PubChem CID 7282725) has the molecular formula C14H14F4O4 and a molecular weight of 322.25 g/mol. Its IUPAC name is (4-butanoylphenyl) (2S)-2,3,3,3-tetrafluoro-2-methoxypropanoate.

Molecular Properties

Compound Name(4-butanoylphenyl) (2S)-2,3,3,3-tetrafluoro-2-methoxypropanoate
PubChem CID7282725
Molecular FormulaC14H14F4O4
Molecular Weight322.25 g/mol
Exact Mass322.08
IUPAC Name(4-butanoylphenyl) (2S)-2,3,3,3-tetrafluoro-2-methoxypropanoate
SMILESCCCC(=O)c1ccc(OC(=O)[C@@](F)(OC)C(F)(F)F)cc1
InChIInChI=1S/C14H14F4O4/c1-3-4-11(19)9-5-7-10(8-6-9)22-12(20)13(15,21-2)14(16,17)18/h5-8H,3-4H2,1-2H3/t13-/m1/s1
InChIKeyJSHRYALWADGWMI-CYBMUJFWSA-N
XLogP3.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-butanoylphenyl) 2,3,3,3-tetrafluoro-2-methoxypropanoate
CID 585632
1-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 162084347
1-(4-hydroxyphenyl)butan-1-one;trifluoromethanesulfonic acid
CID 157338207
1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one
CID 105123323
1-(4-ethenoxyphenyl)butan-1-one
CID 151638835
1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one
CID 105106823
(4-ethylphenyl) 2,2-bis(trifluoromethyl)butanoate
CID 71671873
1-[4-[(4-methoxyphenyl)methoxy]phenyl]butan-1-one
CID 134129695
(4-pentanoylphenyl) benzoate
CID 175812207
1-[4-(trifluoromethoxy)phenyl]nonan-1-one
CID 114966864
[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate
CID 20644319
1-(6-butanoylnaphthalen-2-yl)butan-1-one
CID 170450514

Frequently Asked Questions

What is the IUPAC name of (4-butanoylphenyl) (2S)-2,3,3,3-tetrafluoro-2-methoxypropanoate?
The IUPAC name of (4-butanoylphenyl) (2S)-2,3,3,3-tetrafluoro-2-methoxypropanoate (CID 7282725) is (4-butanoylphenyl) (2S)-2,3,3,3-tetrafluoro-2-methoxypropanoate.
What is the SMILES notation for (4-butanoylphenyl) (2S)-2,3,3,3-tetrafluoro-2-methoxypropanoate?
The canonical SMILES for (4-butanoylphenyl) (2S)-2,3,3,3-tetrafluoro-2-methoxypropanoate is CCCC(=O)c1ccc(OC(=O)[C@@](F)(OC)C(F)(F)F)cc1.
What is the InChIKey of (4-butanoylphenyl) (2S)-2,3,3,3-tetrafluoro-2-methoxypropanoate?
The InChIKey is JSHRYALWADGWMI-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H14F4O4/c1-3-4-11(19)9-5-7-10(8-6-9)22-12(20)13(15,21-2)14(16,17)18/h5-8H,3-4H2,1-2H3/t13-/m1/s1.
What are the key properties of (4-butanoylphenyl) (2S)-2,3,3,3-tetrafluoro-2-methoxypropanoate?
(4-butanoylphenyl) (2S)-2,3,3,3-tetrafluoro-2-methoxypropanoate has a molecular weight of 322.25 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butanoylphenyl) (2S)-2,3,3,3-tetrafluoro-2-methoxypropanoate is sourced from PubChem (CID 7282725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).