N-[2,2,2-trichloro-1-(2-fluoroanilino)ethyl]furan-2-carboxamide

C13H10Cl3FN2O2 — CID 3104209

IUPACN-[2,2,2-trichloro-1-(2-fluoroanilino)ethyl]furan-2-carboxamide
SMILESO=C(NC(Nc1ccccc1F)C(Cl)(Cl)Cl)c1ccco1
InChIInChI=1S/C13H10Cl3FN2O2/c14-13(15,16)12(18-9-5-2-1-4-8(9)17)19-11(20)10-6-3-7-21-10/h1-7,12,18H,(H,19,20)
InChIKeyIRPMVTYKUUVFTF-UHFFFAOYSA-N
MW351.59 g/mol
LogP3.96
Rot. Bonds4

About N-[2,2,2-trichloro-1-(2-fluoroanilino)ethyl]furan-2-carboxamide

N-[2,2,2-trichloro-1-(2-fluoroanilino)ethyl]furan-2-carboxamide (PubChem CID 3104209) has the molecular formula C13H10Cl3FN2O2 and a molecular weight of 351.59 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(2-fluoroanilino)ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-(2-fluoroanilino)ethyl]furan-2-carboxamide
PubChem CID3104209
Molecular FormulaC13H10Cl3FN2O2
Molecular Weight351.59 g/mol
Exact Mass349.98
IUPAC NameN-[2,2,2-trichloro-1-(2-fluoroanilino)ethyl]furan-2-carboxamide
SMILESO=C(NC(Nc1ccccc1F)C(Cl)(Cl)Cl)c1ccco1
InChIInChI=1S/C13H10Cl3FN2O2/c14-13(15,16)12(18-9-5-2-1-4-8(9)17)19-11(20)10-6-3-7-21-10/h1-7,12,18H,(H,19,20)
InChIKeyIRPMVTYKUUVFTF-UHFFFAOYSA-N
XLogP3.96
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.59
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2,2,2-trichloro-1-(4-fluoroanilino)ethyl]furan-2-carboxamide
CID 2887246
N-[(1R)-2,2,2-trichloro-1-(2-fluoroanilino)ethyl]benzamide
CID 1379486
N-[(1S)-2,2,2-trichloro-1-(2-fluoroanilino)ethyl]benzamide
CID 1379485
N-[(1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]furan-2-carboxamide
CID 723261
4-methyl-N-[(1R)-2,2,2-trichloro-1-(2-fluoroanilino)ethyl]benzamide
CID 1379540
N-[2,2,2-trichloro-1-(1,3-thiazol-2-ylamino)ethyl]furan-2-carboxamide
CID 3509432
N-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 1380677
N-[(1S)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]furan-2-carboxamide
CID 31725764
N-(2,2,2-trichloro-1-methoxyethyl)furan-2-carboxamide
CID 3090290
N-[2-(2-fluoroanilino)-2-oxoethyl]furan-2-carboxamide
CID 771844
N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]furan-2-carboxamide
CID 1106755
N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 2829926

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-(2-fluoroanilino)ethyl]furan-2-carboxamide?
The IUPAC name of N-[2,2,2-trichloro-1-(2-fluoroanilino)ethyl]furan-2-carboxamide (CID 3104209) is N-[2,2,2-trichloro-1-(2-fluoroanilino)ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-(2-fluoroanilino)ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2,2,2-trichloro-1-(2-fluoroanilino)ethyl]furan-2-carboxamide is O=C(NC(Nc1ccccc1F)C(Cl)(Cl)Cl)c1ccco1.
What is the InChIKey of N-[2,2,2-trichloro-1-(2-fluoroanilino)ethyl]furan-2-carboxamide?
The InChIKey is IRPMVTYKUUVFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl3FN2O2/c14-13(15,16)12(18-9-5-2-1-4-8(9)17)19-11(20)10-6-3-7-21-10/h1-7,12,18H,(H,19,20).
What are the key properties of N-[2,2,2-trichloro-1-(2-fluoroanilino)ethyl]furan-2-carboxamide?
N-[2,2,2-trichloro-1-(2-fluoroanilino)ethyl]furan-2-carboxamide has a molecular weight of 351.59 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-(2-fluoroanilino)ethyl]furan-2-carboxamide is sourced from PubChem (CID 3104209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).