2-[[(1S)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-N-propylacetamide

C13H18BrFN2O — CID 97229256

IUPAC2-[[(1S)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN[C@@H](C)c1cc(Br)ccc1F
InChIInChI=1S/C13H18BrFN2O/c1-3-6-16-13(18)8-17-9(2)11-7-10(14)4-5-12(11)15/h4-5,7,9,17H,3,6,8H2,1-2H3,(H,16,18)/t9-/m0/s1
InChIKeyQXVWXNHNNVHOCE-VIFPVBQESA-N
MW317.20 g/mol
LogP2.77
Rot. Bonds6

About 2-[[(1S)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-N-propylacetamide

2-[[(1S)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-N-propylacetamide (PubChem CID 97229256) has the molecular formula C13H18BrFN2O and a molecular weight of 317.20 g/mol. Its IUPAC name is 2-[[(1S)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[(1S)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-N-propylacetamide
PubChem CID97229256
Molecular FormulaC13H18BrFN2O
Molecular Weight317.20 g/mol
Exact Mass316.06
IUPAC Name2-[[(1S)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN[C@@H](C)c1cc(Br)ccc1F
InChIInChI=1S/C13H18BrFN2O/c1-3-6-16-13(18)8-17-9(2)11-7-10(14)4-5-12(11)15/h4-5,7,9,17H,3,6,8H2,1-2H3,(H,16,18)/t9-/m0/s1
InChIKeyQXVWXNHNNVHOCE-VIFPVBQESA-N
XLogP2.77
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-N-propylacetamide?
The IUPAC name of 2-[[(1S)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-N-propylacetamide (CID 97229256) is 2-[[(1S)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-N-propylacetamide.
What is the SMILES notation for 2-[[(1S)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-N-propylacetamide?
The canonical SMILES for 2-[[(1S)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-N-propylacetamide is CCCNC(=O)CN[C@@H](C)c1cc(Br)ccc1F.
What is the InChIKey of 2-[[(1S)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-N-propylacetamide?
The InChIKey is QXVWXNHNNVHOCE-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18BrFN2O/c1-3-6-16-13(18)8-17-9(2)11-7-10(14)4-5-12(11)15/h4-5,7,9,17H,3,6,8H2,1-2H3,(H,16,18)/t9-/m0/s1.
What are the key properties of 2-[[(1S)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-N-propylacetamide?
2-[[(1S)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-N-propylacetamide has a molecular weight of 317.20 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-N-propylacetamide is sourced from PubChem (CID 97229256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).