2-[(3-bromo-4-fluorophenyl)methyl-ethylamino]-N-methylacetamide

C12H16BrFN2O — CID 61067005

IUPAC2-[(3-bromo-4-fluorophenyl)methyl-ethylamino]-N-methylacetamide
SMILESCCN(CC(=O)NC)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C12H16BrFN2O/c1-3-16(8-12(17)15-2)7-9-4-5-11(14)10(13)6-9/h4-6H,3,7-8H2,1-2H3,(H,15,17)
InChIKeyLBVIKDCMWOKFED-UHFFFAOYSA-N
MW303.18 g/mol
LogP2.16
Rot. Bonds5

About 2-[(3-bromo-4-fluorophenyl)methyl-ethylamino]-N-methylacetamide

2-[(3-bromo-4-fluorophenyl)methyl-ethylamino]-N-methylacetamide (PubChem CID 61067005) has the molecular formula C12H16BrFN2O and a molecular weight of 303.18 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methyl-ethylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)methyl-ethylamino]-N-methylacetamide
PubChem CID61067005
Molecular FormulaC12H16BrFN2O
Molecular Weight303.18 g/mol
Exact Mass302.04
IUPAC Name2-[(3-bromo-4-fluorophenyl)methyl-ethylamino]-N-methylacetamide
SMILESCCN(CC(=O)NC)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C12H16BrFN2O/c1-3-16(8-12(17)15-2)7-9-4-5-11(14)10(13)6-9/h4-6H,3,7-8H2,1-2H3,(H,15,17)
InChIKeyLBVIKDCMWOKFED-UHFFFAOYSA-N
XLogP2.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-amino-4-bromophenyl)methyl-ethylamino]-N-methylacetamide
CID 113335069
2-[(3-bromo-4-fluorophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 55246136
N'-[(3-bromo-4-fluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102996193
N-[(3-bromo-4-fluorophenyl)methyl]-N-ethylbutan-1-amine
CID 55220419
N'-[(3-bromo-4-fluorophenyl)methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
CID 2846037
2-[[2-(aminomethyl)-4-pyridinyl]methyl-ethylamino]-N-methylacetamide
CID 63887456
methyl 2-[(3-bromo-4-fluorophenyl)methyl-methylamino]acetate
CID 61067990
2-[(3-bromo-2,6-difluorophenyl)methyl-ethylamino]-N-ethylacetamide
CID 106268754
2-[ethyl-[(4-fluoro-3-methylphenyl)methyl]amino]acetic acid
CID 65063229
2-[ethyl-[[2-(ethylamino)-4-pyridinyl]methyl]amino]-N-methylacetamide
CID 55075419
N-(2-bromo-4,6-difluorophenyl)-2-[(3,4-dimethoxyphenyl)methyl-ethylamino]acetamide
CID 78833894
N-[(3-bromo-4-fluorophenyl)methyl]propanamide
CID 91448069

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl-ethylamino]-N-methylacetamide?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl-ethylamino]-N-methylacetamide (CID 61067005) is 2-[(3-bromo-4-fluorophenyl)methyl-ethylamino]-N-methylacetamide.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methyl-ethylamino]-N-methylacetamide?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methyl-ethylamino]-N-methylacetamide is CCN(CC(=O)NC)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methyl-ethylamino]-N-methylacetamide?
The InChIKey is LBVIKDCMWOKFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O/c1-3-16(8-12(17)15-2)7-9-4-5-11(14)10(13)6-9/h4-6H,3,7-8H2,1-2H3,(H,15,17).
What are the key properties of 2-[(3-bromo-4-fluorophenyl)methyl-ethylamino]-N-methylacetamide?
2-[(3-bromo-4-fluorophenyl)methyl-ethylamino]-N-methylacetamide has a molecular weight of 303.18 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenyl)methyl-ethylamino]-N-methylacetamide is sourced from PubChem (CID 61067005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).