2,2-difluoro-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzodioxol-5-amine

C15H16F2N2O2 — CID 66397523

IUPAC2,2-difluoro-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCCCn1ccc(CNc2ccc3c(c2)OC(F)(F)O3)c1
InChIInChI=1S/C15H16F2N2O2/c1-2-6-19-7-5-11(10-19)9-18-12-3-4-13-14(8-12)21-15(16,17)20-13/h3-5,7-8,10,18H,2,6,9H2,1H3
InChIKeyRNLONNGKCFTFAR-UHFFFAOYSA-N
MW294.30 g/mol
LogP3.83
Rot. Bonds5

About 2,2-difluoro-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzodioxol-5-amine

2,2-difluoro-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 66397523) has the molecular formula C15H16F2N2O2 and a molecular weight of 294.30 g/mol. Its IUPAC name is 2,2-difluoro-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name2,2-difluoro-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzodioxol-5-amine
PubChem CID66397523
Molecular FormulaC15H16F2N2O2
Molecular Weight294.30 g/mol
Exact Mass294.12
IUPAC Name2,2-difluoro-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCCCn1ccc(CNc2ccc3c(c2)OC(F)(F)O3)c1
InChIInChI=1S/C15H16F2N2O2/c1-2-6-19-7-5-11(10-19)9-18-12-3-4-13-14(8-12)21-15(16,17)20-13/h3-5,7-8,10,18H,2,6,9H2,1H3
InChIKeyRNLONNGKCFTFAR-UHFFFAOYSA-N
XLogP3.83
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-Benzodioxol-5-yl)-3-(3-pyridinylmethyl)urea
CID 971608
N'-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)oxamide
CID 3149536
Benzo[1,3]dioxol-5-yl-pyridin-4-ylmethyl-amine
CID 1087209
N-(pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 2543250
1-(1,3-Benzodioxol-5-yl)-3-(pyridin-3-ylmethyl)thiourea
CID 971674
1-(2,2-Difluoro-benzo[1,3]dioxol-5-yl)-3-(4-methyl-pyridin-3-yl)-imidazolidin-2-one
CID 49872148
N-1,3-benzodioxol-5-yl-N'-(4-pyridinylmethyl)urea
CID 6466164
1-(1,3-Benzodioxol-5-yl)-3-(1-pyridin-4-ylethyl)urea
CID 6466917
N-(3-Pyridinylmethylene)-1,3-benzodioxol-5-amine
CID 926170
N-(4-Pyridinylmethylene)-1,3-benzodioxol-5-amine monohydrochloride
CID 3058428
3-Pyridinecarboxaldehyde, O-((1,3-benzodioxol-5-yl)carbamoyl)oxime
CID 9554606
1-(2H-1,3-Benzodioxol-5-YL)-3-{[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-YL]methyl}urea
CID 20928515

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of 2,2-difluoro-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzodioxol-5-amine (CID 66397523) is 2,2-difluoro-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for 2,2-difluoro-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for 2,2-difluoro-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzodioxol-5-amine is CCCn1ccc(CNc2ccc3c(c2)OC(F)(F)O3)c1.
What is the InChIKey of 2,2-difluoro-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is RNLONNGKCFTFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O2/c1-2-6-19-7-5-11(10-19)9-18-12-3-4-13-14(8-12)21-15(16,17)20-13/h3-5,7-8,10,18H,2,6,9H2,1H3.
What are the key properties of 2,2-difluoro-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzodioxol-5-amine?
2,2-difluoro-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 294.30 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 66397523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).