3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide

C15H20BrFN2O3 — CID 55948157

IUPAC3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCNC(=O)COc1ccc(Br)cc1F
InChIInChI=1S/C15H20BrFN2O3/c1-3-10(2)19-14(20)6-7-18-15(21)9-22-13-5-4-11(16)8-12(13)17/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyBHWKVDBXAJXMTR-UHFFFAOYSA-N
MW375.24 g/mol
LogP2.39
Rot. Bonds8

About 3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide

3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide (PubChem CID 55948157) has the molecular formula C15H20BrFN2O3 and a molecular weight of 375.24 g/mol. Its IUPAC name is 3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide
PubChem CID55948157
Molecular FormulaC15H20BrFN2O3
Molecular Weight375.24 g/mol
Exact Mass374.06
IUPAC Name3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCNC(=O)COc1ccc(Br)cc1F
InChIInChI=1S/C15H20BrFN2O3/c1-3-10(2)19-14(20)6-7-18-15(21)9-22-13-5-4-11(16)8-12(13)17/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyBHWKVDBXAJXMTR-UHFFFAOYSA-N
XLogP2.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]propanoate
CID 51256426
2-(4-bromo-2-fluorophenoxy)-N-(3-methylbutyl)acetamide
CID 78766268
2-(4-bromo-2-fluorophenoxy)-N-[2-(diethylamino)ethyl]acetamide
CID 78774023
2-(4-bromo-2-fluorophenoxy)-N-(propylcarbamoyl)acetamide
CID 2522978
2-(5-bromo-2-fluorophenoxy)-N-pentan-2-ylacetamide
CID 115919130
2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-butan-2-ylacetamide
CID 43083056
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
3-[1-(5-bromo-2-fluorophenyl)ethylamino]-N-butan-2-ylpropanamide
CID 81334397
2-[4-bromo-2-(ethylaminomethyl)phenoxy]-N-butan-2-ylacetamide
CID 43277522
2-(4-bromo-2-fluorophenoxy)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 56561968

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide?
The IUPAC name of 3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide (CID 55948157) is 3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)CCNC(=O)COc1ccc(Br)cc1F.
What is the InChIKey of 3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide?
The InChIKey is BHWKVDBXAJXMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2O3/c1-3-10(2)19-14(20)6-7-18-15(21)9-22-13-5-4-11(16)8-12(13)17/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide?
3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide has a molecular weight of 375.24 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 55948157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).