4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylbenzamide

C15H20BrFN2O — CID 79319793

IUPAC4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylbenzamide
SMILESCCN1CCCC1CN(C)C(=O)c1ccc(Br)cc1F
InChIInChI=1S/C15H20BrFN2O/c1-3-19-8-4-5-12(19)10-18(2)15(20)13-7-6-11(16)9-14(13)17/h6-7,9,12H,3-5,8,10H2,1-2H3
InChIKeyTXDQFIOPLLIPGH-UHFFFAOYSA-N
MW343.24 g/mol
LogP3.14
Rot. Bonds4

About 4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylbenzamide

4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylbenzamide (PubChem CID 79319793) has the molecular formula C15H20BrFN2O and a molecular weight of 343.24 g/mol. Its IUPAC name is 4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylbenzamide
PubChem CID79319793
Molecular FormulaC15H20BrFN2O
Molecular Weight343.24 g/mol
Exact Mass342.07
IUPAC Name4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylbenzamide
SMILESCCN1CCCC1CN(C)C(=O)c1ccc(Br)cc1F
InChIInChI=1S/C15H20BrFN2O/c1-3-19-8-4-5-12(19)10-18(2)15(20)13-7-6-11(16)9-14(13)17/h6-7,9,12H,3-5,8,10H2,1-2H3
InChIKeyTXDQFIOPLLIPGH-UHFFFAOYSA-N
XLogP3.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-2-iodo-N-methylbenzamide
CID 103720335
2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-hydroxy-N-methylbenzamide
CID 106501971
4-amino-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 79303281
1-[5-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]ethanone
CID 82966904
6-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylpyridine-2-carboxamide
CID 103890012
4-bromo-N-[(3-bromocyclobutyl)methyl]-2-fluoro-N-methylbenzamide
CID 80673461
3-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N,1-N,3-N-trimethylbenzene-1,3-dicarboxamide
CID 136511984
N'-(4-bromo-2-fluorophenyl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]oxamide
CID 124568281
4-bromo-2-fluoro-N-methyl-N-propylbenzamide
CID 43271494
2-bromo-4-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 79318747
(4-bromo-2-fluorophenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 60954864
5-amino-2,3-dichloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylbenzamide
CID 107185486

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylbenzamide (CID 79319793) is 4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylbenzamide is CCN1CCCC1CN(C)C(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylbenzamide?
The InChIKey is TXDQFIOPLLIPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2O/c1-3-19-8-4-5-12(19)10-18(2)15(20)13-7-6-11(16)9-14(13)17/h6-7,9,12H,3-5,8,10H2,1-2H3.
What are the key properties of 4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylbenzamide?
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylbenzamide has a molecular weight of 343.24 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 79319793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).