propan-2-yl 3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]propanoate

C14H17BrFNO4 — CID 51256426

IUPACpropan-2-yl 3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]propanoate
SMILESCC(C)OC(=O)CCNC(=O)COc1ccc(Br)cc1F
InChIInChI=1S/C14H17BrFNO4/c1-9(2)21-14(19)5-6-17-13(18)8-20-12-4-3-10(15)7-11(12)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyWBFMBPCHCQLOOO-UHFFFAOYSA-N
MW362.20 g/mol
LogP2.42
Rot. Bonds7

About propan-2-yl 3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]propanoate

propan-2-yl 3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]propanoate (PubChem CID 51256426) has the molecular formula C14H17BrFNO4 and a molecular weight of 362.20 g/mol. Its IUPAC name is propan-2-yl 3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]propanoate
PubChem CID51256426
Molecular FormulaC14H17BrFNO4
Molecular Weight362.20 g/mol
Exact Mass361.03
IUPAC Namepropan-2-yl 3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]propanoate
SMILESCC(C)OC(=O)CCNC(=O)COc1ccc(Br)cc1F
InChIInChI=1S/C14H17BrFNO4/c1-9(2)21-14(19)5-6-17-13(18)8-20-12-4-3-10(15)7-11(12)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyWBFMBPCHCQLOOO-UHFFFAOYSA-N
XLogP2.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-2-fluorophenoxy)-N-(3-methylbutyl)acetamide
CID 78766268
3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide
CID 55948157
propan-2-yl 3-[[2-(2,4-dichlorophenoxy)acetyl]amino]propanoate
CID 51256307
2-(4-bromo-2-fluorophenoxy)-N-[2-(diethylamino)ethyl]acetamide
CID 78774023
2-(4-bromo-2-fluorophenoxy)-N-prop-2-ynylacetamide
CID 8808257
2-(4-bromo-2-fluorophenoxy)-N-(1-cyclopropylethyl)acetamide
CID 47113835
2-(4-bromo-2-fluorophenoxy)-N-(2-methylpropylcarbamoyl)acetamide
CID 2522972
2-(4-bromo-2-fluorophenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 51159372
2-(4-bromo-2-fluorophenoxy)-N-(propylcarbamoyl)acetamide
CID 2522978
2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-N-(4-bromophenyl)acetamide
CID 55879510
2-(4-bromo-2-fluorophenoxy)-N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]acetamide
CID 55521356
2-(4-bromo-2-fluorophenoxy)-N-(pyridin-4-ylmethyl)acetamide
CID 2620956

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]propanoate?
The IUPAC name of propan-2-yl 3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]propanoate (CID 51256426) is propan-2-yl 3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]propanoate is CC(C)OC(=O)CCNC(=O)COc1ccc(Br)cc1F.
What is the InChIKey of propan-2-yl 3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]propanoate?
The InChIKey is WBFMBPCHCQLOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO4/c1-9(2)21-14(19)5-6-17-13(18)8-20-12-4-3-10(15)7-11(12)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of propan-2-yl 3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]propanoate?
propan-2-yl 3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]propanoate has a molecular weight of 362.20 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]propanoate is sourced from PubChem (CID 51256426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).