methyl 3,3,3-trifluoro-2-[4-[furan-2-carbonyl(methyl)amino]phenyl]-2-hydroxypropanoate

C16H14F3NO5 — CID 3746517

IUPACmethyl 3,3,3-trifluoro-2-[4-[furan-2-carbonyl(methyl)amino]phenyl]-2-hydroxypropanoate
SMILESCOC(=O)C(O)(c1ccc(N(C)C(=O)c2ccco2)cc1)C(F)(F)F
InChIInChI=1S/C16H14F3NO5/c1-20(13(21)12-4-3-9-25-12)11-7-5-10(6-8-11)15(23,14(22)24-2)16(17,18)19/h3-9,23H,1-2H3
InChIKeyFRBNLYWPQRQFRP-UHFFFAOYSA-N
MW357.28 g/mol
LogP2.48
Rot. Bonds4

About methyl 3,3,3-trifluoro-2-[4-[furan-2-carbonyl(methyl)amino]phenyl]-2-hydroxypropanoate

methyl 3,3,3-trifluoro-2-[4-[furan-2-carbonyl(methyl)amino]phenyl]-2-hydroxypropanoate (PubChem CID 3746517) has the molecular formula C16H14F3NO5 and a molecular weight of 357.28 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-[4-[furan-2-carbonyl(methyl)amino]phenyl]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-[4-[furan-2-carbonyl(methyl)amino]phenyl]-2-hydroxypropanoate
PubChem CID3746517
Molecular FormulaC16H14F3NO5
Molecular Weight357.28 g/mol
Exact Mass357.08
IUPAC Namemethyl 3,3,3-trifluoro-2-[4-[furan-2-carbonyl(methyl)amino]phenyl]-2-hydroxypropanoate
SMILESCOC(=O)C(O)(c1ccc(N(C)C(=O)c2ccco2)cc1)C(F)(F)F
InChIInChI=1S/C16H14F3NO5/c1-20(13(21)12-4-3-9-25-12)11-7-5-10(6-8-11)15(23,14(22)24-2)16(17,18)19/h3-9,23H,1-2H3
InChIKeyFRBNLYWPQRQFRP-UHFFFAOYSA-N
XLogP2.48
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(thiophene-2-carbonyl)amino]phenyl]propanoate
CID 3108331
methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate
CID 3841925
methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-hydroxypropanoate
CID 3751835
methyl (2R)-2-[4-[[(Z)-(1-chloro-2-methylpropylidene)amino]oxycarbonyl-methylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 98087509
ethyl 3,3,3-trifluoro-2-[4-[(3-fluorobenzoyl)-methylamino]phenyl]-2-hydroxypropanoate
CID 3728441
methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbamoylamino)phenyl]propanoate
CID 7013170
methyl 2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2829556
methyl 2-[4-[(2,4-dichlorobenzoyl)-ethylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2831975
methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methylphenyl)propanoate
CID 95987709
methyl 2-[furan-2-carbonyl(methyl)amino]acetate
CID 43407344
ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(propan-2-yloxycarbonyl)amino]phenyl]propanoate
CID 2249276
N-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 35713339

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-[4-[furan-2-carbonyl(methyl)amino]phenyl]-2-hydroxypropanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-[4-[furan-2-carbonyl(methyl)amino]phenyl]-2-hydroxypropanoate (CID 3746517) is methyl 3,3,3-trifluoro-2-[4-[furan-2-carbonyl(methyl)amino]phenyl]-2-hydroxypropanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-[4-[furan-2-carbonyl(methyl)amino]phenyl]-2-hydroxypropanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-[4-[furan-2-carbonyl(methyl)amino]phenyl]-2-hydroxypropanoate is COC(=O)C(O)(c1ccc(N(C)C(=O)c2ccco2)cc1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-[4-[furan-2-carbonyl(methyl)amino]phenyl]-2-hydroxypropanoate?
The InChIKey is FRBNLYWPQRQFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO5/c1-20(13(21)12-4-3-9-25-12)11-7-5-10(6-8-11)15(23,14(22)24-2)16(17,18)19/h3-9,23H,1-2H3.
What are the key properties of methyl 3,3,3-trifluoro-2-[4-[furan-2-carbonyl(methyl)amino]phenyl]-2-hydroxypropanoate?
methyl 3,3,3-trifluoro-2-[4-[furan-2-carbonyl(methyl)amino]phenyl]-2-hydroxypropanoate has a molecular weight of 357.28 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-[4-[furan-2-carbonyl(methyl)amino]phenyl]-2-hydroxypropanoate is sourced from PubChem (CID 3746517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).