N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dicyclopropyl-N-methylprop-2-enamide

C17H19BrFNO — CID 75404400

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-3,3-dicyclopropyl-N-methylprop-2-enamide
SMILESCN(Cc1cc(Br)ccc1F)C(=O)C=C(C1CC1)C1CC1
InChIInChI=1S/C17H19BrFNO/c1-20(10-13-8-14(18)6-7-16(13)19)17(21)9-15(11-2-3-11)12-4-5-12/h6-9,11-12H,2-5,10H2,1H3
InChIKeyLITZYQBCCJOLRS-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.29
Rot. Bonds5

About N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dicyclopropyl-N-methylprop-2-enamide

N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dicyclopropyl-N-methylprop-2-enamide (PubChem CID 75404400) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dicyclopropyl-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-3,3-dicyclopropyl-N-methylprop-2-enamide
PubChem CID75404400
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-3,3-dicyclopropyl-N-methylprop-2-enamide
SMILESCN(Cc1cc(Br)ccc1F)C(=O)C=C(C1CC1)C1CC1
InChIInChI=1S/C17H19BrFNO/c1-20(10-13-8-14(18)6-7-16(13)19)17(21)9-15(11-2-3-11)12-4-5-12/h6-9,11-12H,2-5,10H2,1H3
InChIKeyLITZYQBCCJOLRS-UHFFFAOYSA-N
XLogP4.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-2-fluorophenyl)-1-cyclopropylethanone
CID 62622639
(2S,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethylpiperidine-4-carboxamide
CID 120629624
cis-(1R,3S)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 124686979
(3R)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 124592944
trans-(1R,3R)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 124686974
(2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,3-dimethylpentanamide
CID 166372216
N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,2-dimethylpropanamide
CID 115178878
2-(5-bromo-2-fluorophenyl)-1-(4-ethylcyclohexyl)ethanone
CID 65393093
2-(5-bromo-2-fluorophenyl)-1-(4-propan-2-ylcyclohexyl)ethanone
CID 65423697
(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 119312640
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119312630
4-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carboxylic acid
CID 116927260

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dicyclopropyl-N-methylprop-2-enamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dicyclopropyl-N-methylprop-2-enamide (CID 75404400) is N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dicyclopropyl-N-methylprop-2-enamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dicyclopropyl-N-methylprop-2-enamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dicyclopropyl-N-methylprop-2-enamide is CN(Cc1cc(Br)ccc1F)C(=O)C=C(C1CC1)C1CC1.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dicyclopropyl-N-methylprop-2-enamide?
The InChIKey is LITZYQBCCJOLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-20(10-13-8-14(18)6-7-16(13)19)17(21)9-15(11-2-3-11)12-4-5-12/h6-9,11-12H,2-5,10H2,1H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dicyclopropyl-N-methylprop-2-enamide?
N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dicyclopropyl-N-methylprop-2-enamide has a molecular weight of 352.25 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dicyclopropyl-N-methylprop-2-enamide is sourced from PubChem (CID 75404400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).