N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[4-(difluoromethoxy)phenyl]methanamine

C16H14BrF2NO3 — CID 30623264

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[4-(difluoromethoxy)phenyl]methanamine
SMILESFC(F)Oc1ccc(CNCc2cc(Br)c3c(c2)OCO3)cc1
InChIInChI=1S/C16H14BrF2NO3/c17-13-5-11(6-14-15(13)22-9-21-14)8-20-7-10-1-3-12(4-2-10)23-16(18)19/h1-6,16,20H,7-9H2
InChIKeyHJXKCGBEZZREMT-UHFFFAOYSA-N
MW386.19 g/mol
LogP4.07
Rot. Bonds6

About N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[4-(difluoromethoxy)phenyl]methanamine

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[4-(difluoromethoxy)phenyl]methanamine (PubChem CID 30623264) has the molecular formula C16H14BrF2NO3 and a molecular weight of 386.19 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[4-(difluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[4-(difluoromethoxy)phenyl]methanamine
PubChem CID30623264
Molecular FormulaC16H14BrF2NO3
Molecular Weight386.19 g/mol
Exact Mass385.01
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[4-(difluoromethoxy)phenyl]methanamine
SMILESFC(F)Oc1ccc(CNCc2cc(Br)c3c(c2)OCO3)cc1
InChIInChI=1S/C16H14BrF2NO3/c17-13-5-11(6-14-15(13)22-9-21-14)8-20-7-10-1-3-12(4-2-10)23-16(18)19/h1-6,16,20H,7-9H2
InChIKeyHJXKCGBEZZREMT-UHFFFAOYSA-N
XLogP4.07
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.19
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[4-(difluoromethoxy)phenyl]methanamine?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[4-(difluoromethoxy)phenyl]methanamine (CID 30623264) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[4-(difluoromethoxy)phenyl]methanamine.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[4-(difluoromethoxy)phenyl]methanamine?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[4-(difluoromethoxy)phenyl]methanamine is FC(F)Oc1ccc(CNCc2cc(Br)c3c(c2)OCO3)cc1.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[4-(difluoromethoxy)phenyl]methanamine?
The InChIKey is HJXKCGBEZZREMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2NO3/c17-13-5-11(6-14-15(13)22-9-21-14)8-20-7-10-1-3-12(4-2-10)23-16(18)19/h1-6,16,20H,7-9H2.
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[4-(difluoromethoxy)phenyl]methanamine?
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[4-(difluoromethoxy)phenyl]methanamine has a molecular weight of 386.19 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[4-(difluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 30623264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).