4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-fluorophenol

C14H11ClFNO3 — CID 64782974

IUPAC4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-fluorophenol
SMILESOc1ccc(NCc2cc(Cl)c3c(c2)OCO3)cc1F
InChIInChI=1S/C14H11ClFNO3/c15-10-3-8(4-13-14(10)20-7-19-13)6-17-9-1-2-12(18)11(16)5-9/h1-5,17-18H,6-7H2
InChIKeyKLYJBJSTAIPEAI-UHFFFAOYSA-N
MW295.70 g/mol
LogP3.53
Rot. Bonds3

About 4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-fluorophenol

4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-fluorophenol (PubChem CID 64782974) has the molecular formula C14H11ClFNO3 and a molecular weight of 295.70 g/mol. Its IUPAC name is 4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-fluorophenol.

Molecular Properties

Compound Name4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-fluorophenol
PubChem CID64782974
Molecular FormulaC14H11ClFNO3
Molecular Weight295.70 g/mol
Exact Mass295.04
IUPAC Name4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-fluorophenol
SMILESOc1ccc(NCc2cc(Cl)c3c(c2)OCO3)cc1F
InChIInChI=1S/C14H11ClFNO3/c15-10-3-8(4-13-14(10)20-7-19-13)6-17-9-1-2-12(18)11(16)5-9/h1-5,17-18H,6-7H2
InChIKeyKLYJBJSTAIPEAI-UHFFFAOYSA-N
XLogP3.53
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.70
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-fluoroaniline
CID 43721490
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-3-fluoroaniline
CID 43721491
2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]phenyl]ethanol
CID 61236596
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]thiophen-3-amine
CID 66351906
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine
CID 62539077
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,3,5-trifluoroaniline
CID 62809286
4-[(1,3-benzodioxol-5-ylamino)methyl]-2,6-difluorophenol
CID 79886832
2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-fluoroaniline
CID 43326536
2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4,6-difluoroaniline
CID 43168236
2-bromo-4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 81264393
2-bromo-5-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 81264046
4-bromo-2-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 43168123

Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-fluorophenol?
The IUPAC name of 4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-fluorophenol (CID 64782974) is 4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-fluorophenol.
What is the SMILES notation for 4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-fluorophenol?
The canonical SMILES for 4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-fluorophenol is Oc1ccc(NCc2cc(Cl)c3c(c2)OCO3)cc1F.
What is the InChIKey of 4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-fluorophenol?
The InChIKey is KLYJBJSTAIPEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO3/c15-10-3-8(4-13-14(10)20-7-19-13)6-17-9-1-2-12(18)11(16)5-9/h1-5,17-18H,6-7H2.
What are the key properties of 4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-fluorophenol?
4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-fluorophenol has a molecular weight of 295.70 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-fluorophenol is sourced from PubChem (CID 64782974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).