2-chloro-3-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]methyl]phenol

C15H12ClF2NO3 — CID 167991337

IUPAC2-chloro-3-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]methyl]phenol
SMILESOc1cccc(CNCc2cccc3c2OC(F)(F)O3)c1Cl
InChIInChI=1S/C15H12ClF2NO3/c16-13-9(3-1-5-11(13)20)7-19-8-10-4-2-6-12-14(10)22-15(17,18)21-12/h1-6,19-20H,7-8H2
InChIKeyOICZBQZMYWTRQS-UHFFFAOYSA-N
MW327.71 g/mol
LogP3.66
Rot. Bonds4

About 2-chloro-3-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]methyl]phenol

2-chloro-3-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]methyl]phenol (PubChem CID 167991337) has the molecular formula C15H12ClF2NO3 and a molecular weight of 327.71 g/mol. Its IUPAC name is 2-chloro-3-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]methyl]phenol.

Molecular Properties

Compound Name2-chloro-3-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]methyl]phenol
PubChem CID167991337
Molecular FormulaC15H12ClF2NO3
Molecular Weight327.71 g/mol
Exact Mass327.05
IUPAC Name2-chloro-3-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]methyl]phenol
SMILESOc1cccc(CNCc2cccc3c2OC(F)(F)O3)c1Cl
InChIInChI=1S/C15H12ClF2NO3/c16-13-9(3-1-5-11(13)20)7-19-8-10-4-2-6-12-14(10)22-15(17,18)21-12/h1-6,19-20H,7-8H2
InChIKeyOICZBQZMYWTRQS-UHFFFAOYSA-N
XLogP3.66
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.71
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2,2-difluoro-1,3-benzodioxol-4-yl)methylcarbamic acid
CID 174208615
(2,2-difluoro-1,3-benzodioxol-4-yl)methanol
CID 11074155
N'-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-methylacetohydrazide
CID 171823645
2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanethioamide
CID 147511948
3-(2,2-difluoro-1,3-benzodioxol-4-yl)propan-1-ol
CID 10867678
2,2-difluoro-4-(isocyanatomethyl)-1,3-benzodioxole
CID 117303476
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-spiro[3.3]heptan-2-ylurea
CID 166520386
4-bromo-1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzene-1,2-diamine
CID 130293579
N-[(2,3-dichlorophenyl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine
CID 29031116
2-chloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile
CID 15712919
3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoic acid
CID 130277859
2-chloro-3-[(1H-indol-4-ylmethylamino)methyl]phenol
CID 167760392

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]methyl]phenol?
The IUPAC name of 2-chloro-3-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]methyl]phenol (CID 167991337) is 2-chloro-3-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]methyl]phenol.
What is the SMILES notation for 2-chloro-3-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]methyl]phenol?
The canonical SMILES for 2-chloro-3-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]methyl]phenol is Oc1cccc(CNCc2cccc3c2OC(F)(F)O3)c1Cl.
What is the InChIKey of 2-chloro-3-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]methyl]phenol?
The InChIKey is OICZBQZMYWTRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2NO3/c16-13-9(3-1-5-11(13)20)7-19-8-10-4-2-6-12-14(10)22-15(17,18)21-12/h1-6,19-20H,7-8H2.
What are the key properties of 2-chloro-3-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]methyl]phenol?
2-chloro-3-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]methyl]phenol has a molecular weight of 327.71 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]methyl]phenol is sourced from PubChem (CID 167991337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).