2-N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluorobenzene-1,2-diamine

C14H12F2N2O2 — CID 62906485

IUPAC2-N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluorobenzene-1,2-diamine
SMILESNc1ccc(F)c(F)c1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H12F2N2O2/c15-9-2-3-10(17)14(13(9)16)18-6-8-1-4-11-12(5-8)20-7-19-11/h1-5,18H,6-7,17H2
InChIKeyPPLLYILJVIGZAN-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.89
Rot. Bonds3

About 2-N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluorobenzene-1,2-diamine

2-N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluorobenzene-1,2-diamine (PubChem CID 62906485) has the molecular formula C14H12F2N2O2 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluorobenzene-1,2-diamine
PubChem CID62906485
Molecular FormulaC14H12F2N2O2
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name2-N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluorobenzene-1,2-diamine
SMILESNc1ccc(F)c(F)c1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H12F2N2O2/c15-9-2-3-10(17)14(13(9)16)18-6-8-1-4-11-12(5-8)20-7-19-11/h1-5,18H,6-7,17H2
InChIKeyPPLLYILJVIGZAN-UHFFFAOYSA-N
XLogP2.89
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N-[(3-chloro-4-fluorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine
CID 62533702
3,4-difluoro-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine
CID 55086262
N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trifluoroaniline
CID 62814652
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-fluoroaniline
CID 43555202
2-(1,3-benzodioxol-5-ylmethylamino)-3-fluorobenzoic acid
CID 62905244
N-(1,3-benzodioxol-5-ylmethyl)-2,5-difluoro-4-methylaniline
CID 103584645
3,4-difluoro-2-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine
CID 62533179
2-[2-amino-5-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetonitrile
CID 102624278
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1,3-benzodioxol-5-amine
CID 81144730
3-N-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzene-1,3-diamine
CID 80806665
3,4-difluoro-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine
CID 62991499

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluorobenzene-1,2-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluorobenzene-1,2-diamine (CID 62906485) is 2-N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluorobenzene-1,2-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluorobenzene-1,2-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluorobenzene-1,2-diamine is Nc1ccc(F)c(F)c1NCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluorobenzene-1,2-diamine?
The InChIKey is PPLLYILJVIGZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2/c15-9-2-3-10(17)14(13(9)16)18-6-8-1-4-11-12(5-8)20-7-19-11/h1-5,18H,6-7,17H2.
What are the key properties of 2-N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluorobenzene-1,2-diamine?
2-N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluorobenzene-1,2-diamine has a molecular weight of 278.26 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluorobenzene-1,2-diamine is sourced from PubChem (CID 62906485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).