N-[(3-bromo-2-fluorophenyl)methyl]-N-[(2S,3S)-3-hydroxybutan-2-yl]prop-2-enamide

C14H17BrFNO2 — CID 166419963

IUPACN-[(3-bromo-2-fluorophenyl)methyl]-N-[(2S,3S)-3-hydroxybutan-2-yl]prop-2-enamide
SMILESC=CC(=O)N(Cc1cccc(Br)c1F)[C@@H](C)[C@H](C)O
InChIInChI=1S/C14H17BrFNO2/c1-4-13(19)17(9(2)10(3)18)8-11-6-5-7-12(15)14(11)16/h4-7,9-10,18H,1,8H2,2-3H3/t9-,10-/m0/s1
InChIKeyAGKIPMKBXGFKDS-UWVGGRQHSA-N
MW330.20 g/mol
LogP2.87
Rot. Bonds5

About N-[(3-bromo-2-fluorophenyl)methyl]-N-[(2S,3S)-3-hydroxybutan-2-yl]prop-2-enamide

N-[(3-bromo-2-fluorophenyl)methyl]-N-[(2S,3S)-3-hydroxybutan-2-yl]prop-2-enamide (PubChem CID 166419963) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is N-[(3-bromo-2-fluorophenyl)methyl]-N-[(2S,3S)-3-hydroxybutan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3-bromo-2-fluorophenyl)methyl]-N-[(2S,3S)-3-hydroxybutan-2-yl]prop-2-enamide
PubChem CID166419963
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC NameN-[(3-bromo-2-fluorophenyl)methyl]-N-[(2S,3S)-3-hydroxybutan-2-yl]prop-2-enamide
SMILESC=CC(=O)N(Cc1cccc(Br)c1F)[C@@H](C)[C@H](C)O
InChIInChI=1S/C14H17BrFNO2/c1-4-13(19)17(9(2)10(3)18)8-11-6-5-7-12(15)14(11)16/h4-7,9-10,18H,1,8H2,2-3H3/t9-,10-/m0/s1
InChIKeyAGKIPMKBXGFKDS-UWVGGRQHSA-N
XLogP2.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylprop-2-enamide
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3-bromo-2-fluoro-N-methyl-N-prop-2-enylbenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-fluorophenyl)methyl]-N-[(2S,3S)-3-hydroxybutan-2-yl]prop-2-enamide?
The IUPAC name of N-[(3-bromo-2-fluorophenyl)methyl]-N-[(2S,3S)-3-hydroxybutan-2-yl]prop-2-enamide (CID 166419963) is N-[(3-bromo-2-fluorophenyl)methyl]-N-[(2S,3S)-3-hydroxybutan-2-yl]prop-2-enamide.
What is the SMILES notation for N-[(3-bromo-2-fluorophenyl)methyl]-N-[(2S,3S)-3-hydroxybutan-2-yl]prop-2-enamide?
The canonical SMILES for N-[(3-bromo-2-fluorophenyl)methyl]-N-[(2S,3S)-3-hydroxybutan-2-yl]prop-2-enamide is C=CC(=O)N(Cc1cccc(Br)c1F)[C@@H](C)[C@H](C)O.
What is the InChIKey of N-[(3-bromo-2-fluorophenyl)methyl]-N-[(2S,3S)-3-hydroxybutan-2-yl]prop-2-enamide?
The InChIKey is AGKIPMKBXGFKDS-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c1-4-13(19)17(9(2)10(3)18)8-11-6-5-7-12(15)14(11)16/h4-7,9-10,18H,1,8H2,2-3H3/t9-,10-/m0/s1.
What are the key properties of N-[(3-bromo-2-fluorophenyl)methyl]-N-[(2S,3S)-3-hydroxybutan-2-yl]prop-2-enamide?
N-[(3-bromo-2-fluorophenyl)methyl]-N-[(2S,3S)-3-hydroxybutan-2-yl]prop-2-enamide has a molecular weight of 330.20 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-fluorophenyl)methyl]-N-[(2S,3S)-3-hydroxybutan-2-yl]prop-2-enamide is sourced from PubChem (CID 166419963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).