4-amino-5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]furan-2-one

C13H12F3NO2 — CID 67937916

IUPAC4-amino-5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]furan-2-one
SMILESCC1(C)OC(=O)C(c2cccc(C(F)(F)F)c2)=C1N
InChIInChI=1S/C13H12F3NO2/c1-12(2)10(17)9(11(18)19-12)7-4-3-5-8(6-7)13(14,15)16/h3-6H,17H2,1-2H3
InChIKeyOLOFTBMIBWSONB-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.71
Rot. Bonds1

About 4-amino-5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]furan-2-one

4-amino-5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]furan-2-one (PubChem CID 67937916) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 4-amino-5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]furan-2-one.

Molecular Properties

Compound Name4-amino-5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]furan-2-one
PubChem CID67937916
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name4-amino-5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]furan-2-one
SMILESCC1(C)OC(=O)C(c2cccc(C(F)(F)F)c2)=C1N
InChIInChI=1S/C13H12F3NO2/c1-12(2)10(17)9(11(18)19-12)7-4-3-5-8(6-7)13(14,15)16/h3-6H,17H2,1-2H3
InChIKeyOLOFTBMIBWSONB-UHFFFAOYSA-N
XLogP2.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-[3-(trifluoromethyl)phenyl]-2H-furan-5-one
CID 506536
3-amino-4-[3-(trifluoromethyl)phenyl]-2H-furan-5-one
CID 19764132
3-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]-2H-furan-5-one
CID 19764134
N-[5-oxo-4-[3-(trifluoromethyl)phenyl]-2H-furan-3-yl]acetamide
CID 19764146
Tert-butyl 2-[3-(trifluoromethyl)phenyl]pent-2-enoate
CID 161141069
(5R)-3-(4-fluoro-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)furan-2-one
CID 176313579
4-Amino-5,5-dimethyl-3-phenylfuran-2-one
CID 13433584
methyl (Z)-3-amino-2-(2-deuteriophenyl)but-2-enoate
CID 135038301
methyl (Z)-3-amino-2-(3,4-difluorophenyl)but-2-enoate
CID 102273697
3-methyl-4-[3-(trifluoromethyl)phenyl]-2H-furan-5-one
CID 117059067
dimethyl (E)-2-[(Z)-3-amino-1-oxo-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]but-2-enedioate
CID 177491493
3-amino-4-phenyl-2H-furan-5-one
CID 10702395

Frequently Asked Questions

What is the IUPAC name of 4-amino-5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]furan-2-one?
The IUPAC name of 4-amino-5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]furan-2-one (CID 67937916) is 4-amino-5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]furan-2-one.
What is the SMILES notation for 4-amino-5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]furan-2-one?
The canonical SMILES for 4-amino-5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]furan-2-one is CC1(C)OC(=O)C(c2cccc(C(F)(F)F)c2)=C1N.
What is the InChIKey of 4-amino-5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]furan-2-one?
The InChIKey is OLOFTBMIBWSONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-12(2)10(17)9(11(18)19-12)7-4-3-5-8(6-7)13(14,15)16/h3-6H,17H2,1-2H3.
What are the key properties of 4-amino-5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]furan-2-one?
4-amino-5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]furan-2-one has a molecular weight of 271.24 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]furan-2-one is sourced from PubChem (CID 67937916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).