2-ethyl-5-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]furan-3-carboxylic acid

C17H16F3NO4 — CID 120822408

IUPAC2-ethyl-5-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]furan-3-carboxylic acid
SMILESCCc1oc(C(=O)NC(Cc2ccccc2)C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C17H16F3NO4/c1-2-12-11(16(23)24)9-13(25-12)15(22)21-14(17(18,19)20)8-10-6-4-3-5-7-10/h3-7,9,14H,2,8H2,1H3,(H,21,22)(H,23,24)
InChIKeyDDOFHKSDASYHKA-UHFFFAOYSA-N
MW355.31 g/mol
LogP3.44
Rot. Bonds6

About 2-ethyl-5-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]furan-3-carboxylic acid

2-ethyl-5-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]furan-3-carboxylic acid (PubChem CID 120822408) has the molecular formula C17H16F3NO4 and a molecular weight of 355.31 g/mol. Its IUPAC name is 2-ethyl-5-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-5-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]furan-3-carboxylic acid
PubChem CID120822408
Molecular FormulaC17H16F3NO4
Molecular Weight355.31 g/mol
Exact Mass355.10
IUPAC Name2-ethyl-5-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]furan-3-carboxylic acid
SMILESCCc1oc(C(=O)NC(Cc2ccccc2)C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C17H16F3NO4/c1-2-12-11(16(23)24)9-13(25-12)15(22)21-14(17(18,19)20)8-10-6-4-3-5-7-10/h3-7,9,14H,2,8H2,1H3,(H,21,22)(H,23,24)
InChIKeyDDOFHKSDASYHKA-UHFFFAOYSA-N
XLogP3.44
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-5-(1-phenylethylcarbamoyl)furan-3-carboxylic acid
CID 120820547
2-ethyl-5-(2,2,2-trifluoroethylcarbamoyl)furan-3-carboxylic acid
CID 120821091
5-[(2,2-dimethyl-3-phenylpropyl)carbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120821950
2-ethyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]furan-3-carboxylic acid
CID 120822190
2-ethyl-5-[1-(3-methoxyphenyl)propan-2-ylcarbamoyl]furan-3-carboxylic acid
CID 120821852
2-ethyl-5-(1-thiophen-2-ylethylcarbamoyl)furan-3-carboxylic acid
CID 120820706
2-ethyl-5-(2-phenylsulfanylpropylcarbamoyl)furan-3-carboxylic acid
CID 120822077
5-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120821756
N-(1,1,1-trifluoro-3-phenylpropan-2-yl)butanamide
CID 70114999
2-ethyl-5-[[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]furan-3-carboxylic acid
CID 120822841
2-ethyl-5-[2-[2-(trifluoromethyl)phenoxy]ethylcarbamoyl]furan-3-carboxylic acid
CID 120821740
2-ethyl-5-[[2-[2-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]furan-3-carboxylic acid
CID 120821609

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]furan-3-carboxylic acid?
The IUPAC name of 2-ethyl-5-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]furan-3-carboxylic acid (CID 120822408) is 2-ethyl-5-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-5-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]furan-3-carboxylic acid?
The canonical SMILES for 2-ethyl-5-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]furan-3-carboxylic acid is CCc1oc(C(=O)NC(Cc2ccccc2)C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-ethyl-5-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]furan-3-carboxylic acid?
The InChIKey is DDOFHKSDASYHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4/c1-2-12-11(16(23)24)9-13(25-12)15(22)21-14(17(18,19)20)8-10-6-4-3-5-7-10/h3-7,9,14H,2,8H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-ethyl-5-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]furan-3-carboxylic acid?
2-ethyl-5-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]furan-3-carboxylic acid has a molecular weight of 355.31 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]furan-3-carboxylic acid is sourced from PubChem (CID 120822408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).