(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-fluorophenoxy)propanamide

C16H13BrFNO4 — CID 7500220

IUPAC(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-fluorophenoxy)propanamide
SMILESC[C@@H](Oc1ccc(Br)cc1F)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13BrFNO4/c1-9(23-13-4-2-10(17)6-12(13)18)16(20)19-11-3-5-14-15(7-11)22-8-21-14/h2-7,9H,8H2,1H3,(H,19,20)/t9-/m1/s1
InChIKeyKUUPVQXVLKFDKK-SECBINFHSA-N
MW382.19 g/mol
LogP3.72
Rot. Bonds4

About (2R)-N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-fluorophenoxy)propanamide

(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-fluorophenoxy)propanamide (PubChem CID 7500220) has the molecular formula C16H13BrFNO4 and a molecular weight of 382.19 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-fluorophenoxy)propanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-fluorophenoxy)propanamide
PubChem CID7500220
Molecular FormulaC16H13BrFNO4
Molecular Weight382.19 g/mol
Exact Mass381.00
IUPAC Name(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-fluorophenoxy)propanamide
SMILESC[C@@H](Oc1ccc(Br)cc1F)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13BrFNO4/c1-9(23-13-4-2-10(17)6-12(13)18)16(20)19-11-3-5-14-15(7-11)22-8-21-14/h2-7,9H,8H2,1H3,(H,19,20)/t9-/m1/s1
InChIKeyKUUPVQXVLKFDKK-SECBINFHSA-N
XLogP3.72
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.19
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-bromophenoxy)propanamide
CID 7477288
N-(1,3-benzodioxol-5-yl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 2862496
(2S)-2-(4-bromo-2-fluorophenoxy)-N-(3-methylphenyl)propanamide
CID 7695759
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 92938631
(2S)-N-(3-acetylphenyl)-2-(4-bromo-2-fluorophenoxy)propanamide
CID 2522807
2-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17475615
(2S)-N-(1,3-benzodioxol-5-yl)-2-(2-formylphenoxy)propanamide
CID 7762815
(2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylphenoxy)propanamide
CID 30384284
(2S)-2-(2-chloro-4-fluorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 7610324
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8562055
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]propanamide
CID 40938280

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-fluorophenoxy)propanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-fluorophenoxy)propanamide (CID 7500220) is (2R)-N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-fluorophenoxy)propanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-fluorophenoxy)propanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-fluorophenoxy)propanamide is C[C@@H](Oc1ccc(Br)cc1F)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-fluorophenoxy)propanamide?
The InChIKey is KUUPVQXVLKFDKK-SECBINFHSA-N. The full InChI is InChI=1S/C16H13BrFNO4/c1-9(23-13-4-2-10(17)6-12(13)18)16(20)19-11-3-5-14-15(7-11)22-8-21-14/h2-7,9H,8H2,1H3,(H,19,20)/t9-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-fluorophenoxy)propanamide?
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-fluorophenoxy)propanamide has a molecular weight of 382.19 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-fluorophenoxy)propanamide is sourced from PubChem (CID 7500220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).