4-bromo-1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzene-1,2-diamine

C14H11BrF2N2O2 — CID 130293579

IUPAC4-bromo-1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzene-1,2-diamine
SMILESNc1cc(Br)ccc1NCc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C14H11BrF2N2O2/c15-9-4-5-11(10(18)6-9)19-7-8-2-1-3-12-13(8)21-14(16,17)20-12/h1-6,19H,7,18H2
InChIKeyYQDZBGUDARQJHA-UHFFFAOYSA-N
MW357.15 g/mol
LogP3.96
Rot. Bonds3

About 4-bromo-1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzene-1,2-diamine

4-bromo-1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzene-1,2-diamine (PubChem CID 130293579) has the molecular formula C14H11BrF2N2O2 and a molecular weight of 357.15 g/mol. Its IUPAC name is 4-bromo-1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzene-1,2-diamine
PubChem CID130293579
Molecular FormulaC14H11BrF2N2O2
Molecular Weight357.15 g/mol
Exact Mass356.00
IUPAC Name4-bromo-1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzene-1,2-diamine
SMILESNc1cc(Br)ccc1NCc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C14H11BrF2N2O2/c15-9-4-5-11(10(18)6-9)19-7-8-2-1-3-12-13(8)21-14(16,17)20-12/h1-6,19H,7,18H2
InChIKeyYQDZBGUDARQJHA-UHFFFAOYSA-N
XLogP3.96
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 53.96
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

3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoic acid
CID 130277859
3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfinylphenyl)methyl]benzamide
CID 146261828
methyl 3-amino-4-[[(2S)-2-fluoro-2-methyl-1,3-benzodioxol-4-yl]methylamino]benzoate
CID 166689544
2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanethioamide
CID 147511948
4-bromo-1-N-[(2,4-difluorophenyl)methyl]benzene-1,2-diamine
CID 62227743
N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2-fluoroaniline
CID 43583401
methyl 3-(cyclobutanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate
CID 130293602
4-bromo-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine
CID 172852922
2-chloro-3-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]methyl]phenol
CID 167991337
2-(1,3-benzodioxol-4-ylmethylamino)-5-bromobenzonitrile
CID 82708415
N'-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-methylacetohydrazide
CID 171823645
5-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile
CID 82693282

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzene-1,2-diamine (CID 130293579) is 4-bromo-1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzene-1,2-diamine is Nc1cc(Br)ccc1NCc1cccc2c1OC(F)(F)O2.
What is the InChIKey of 4-bromo-1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzene-1,2-diamine?
The InChIKey is YQDZBGUDARQJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2N2O2/c15-9-4-5-11(10(18)6-9)19-7-8-2-1-3-12-13(8)21-14(16,17)20-12/h1-6,19H,7,18H2.
What are the key properties of 4-bromo-1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzene-1,2-diamine?
4-bromo-1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzene-1,2-diamine has a molecular weight of 357.15 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 130293579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).