N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide

C20H15FN2O3 — CID 112986861

IUPACN-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(Nc2ccc(F)cc2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H15FN2O3/c21-14-2-4-15(5-3-14)22-16-6-8-17(9-7-16)23-20(24)13-1-10-18-19(11-13)26-12-25-18/h1-11,22H,12H2,(H,23,24)
InChIKeyMRHQSPQBLXSMKA-UHFFFAOYSA-N
MW350.35 g/mol
LogP4.55
Rot. Bonds4

About N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 112986861) has the molecular formula C20H15FN2O3 and a molecular weight of 350.35 g/mol. Its IUPAC name is N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID112986861
Molecular FormulaC20H15FN2O3
Molecular Weight350.35 g/mol
Exact Mass350.11
IUPAC NameN-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(Nc2ccc(F)cc2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H15FN2O3/c21-14-2-4-15(5-3-14)22-16-6-8-17(9-7-16)23-20(24)13-1-10-18-19(11-13)26-12-25-18/h1-11,22H,12H2,(H,23,24)
InChIKeyMRHQSPQBLXSMKA-UHFFFAOYSA-N
XLogP4.55
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
CID 100603181
N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)pyrimidine-5-carboxamide
CID 109268567
2-N-(1,3-benzodioxol-5-yl)-4-N-(4-fluorophenyl)pyridine-2,4-dicarboxamide
CID 109092712
N-[4-[[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide
CID 166205185
N-[4-(difluoromethylsulfanyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 26499454
N-[4-(1,3-benzodioxol-5-ylamino)phenyl]-3,4-dimethoxybenzamide
CID 112989157
N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42767021
N-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 22299162
N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 24699163
N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870
N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)benzamide
CID 30887113
3,4-difluoro-N-[4-(4-fluoroanilino)phenyl]benzamide
CID 112986865

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide (CID 112986861) is N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccc(Nc2ccc(F)cc2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is MRHQSPQBLXSMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O3/c21-14-2-4-15(5-3-14)22-16-6-8-17(9-7-16)23-20(24)13-1-10-18-19(11-13)26-12-25-18/h1-11,22H,12H2,(H,23,24).
What are the key properties of N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 350.35 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 112986861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).