3-bromo-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide

C13H18BrFN2O — CID 113244840

IUPAC3-bromo-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
SMILESCC(C)N(C)CCNC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H18BrFN2O/c1-9(2)17(3)7-6-16-13(18)10-4-5-12(15)11(14)8-10/h4-5,8-9H,6-7H2,1-3H3,(H,16,18)
InChIKeyGYCJGOWHVPXKSC-UHFFFAOYSA-N
MW317.20 g/mol
LogP2.66
Rot. Bonds5

About 3-bromo-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide

3-bromo-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide (PubChem CID 113244840) has the molecular formula C13H18BrFN2O and a molecular weight of 317.20 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
PubChem CID113244840
Molecular FormulaC13H18BrFN2O
Molecular Weight317.20 g/mol
Exact Mass316.06
IUPAC Name3-bromo-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
SMILESCC(C)N(C)CCNC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H18BrFN2O/c1-9(2)17(3)7-6-16-13(18)10-4-5-12(15)11(14)8-10/h4-5,8-9H,6-7H2,1-3H3,(H,16,18)
InChIKeyGYCJGOWHVPXKSC-UHFFFAOYSA-N
XLogP2.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 55097599
3-bromo-4-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide
CID 79465134
2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]pyridine-4-carboxamide
CID 62641304
3-bromo-4-chloro-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide
CID 103841799
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 62641767
N-(2-aminopropyl)-3-bromo-4-fluorobenzamide
CID 107956111
6-bromo-N-[2-[methyl(propan-2-yl)amino]ethyl]pyridine-3-carboxamide
CID 66464337
N-[2-[acetyl(propan-2-yl)amino]ethyl]-3,4-difluorobenzamide
CID 113052022
5-amino-2-bromo-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 62815101
3-bromo-N-(2-bromo-3-methylbutyl)-4-fluorobenzamide
CID 107956828
methyl 3-[(3-bromo-4-fluorobenzoyl)amino]-2-iodopropanoate
CID 107956905
3-bromo-N-[1-(dimethylamino)propan-2-yl]-4-fluorobenzamide
CID 107953084

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide?
The IUPAC name of 3-bromo-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide (CID 113244840) is 3-bromo-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide.
What is the SMILES notation for 3-bromo-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide?
The canonical SMILES for 3-bromo-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide is CC(C)N(C)CCNC(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide?
The InChIKey is GYCJGOWHVPXKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O/c1-9(2)17(3)7-6-16-13(18)10-4-5-12(15)11(14)8-10/h4-5,8-9H,6-7H2,1-3H3,(H,16,18).
What are the key properties of 3-bromo-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide?
3-bromo-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide has a molecular weight of 317.20 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide is sourced from PubChem (CID 113244840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).