3-bromo-N-ethyl-5-fluoro-N-pyrrolidin-3-ylbenzamide

C13H16BrFN2O — CID 63299650

IUPAC3-bromo-N-ethyl-5-fluoro-N-pyrrolidin-3-ylbenzamide
SMILESCCN(C(=O)c1cc(F)cc(Br)c1)C1CCNC1
InChIInChI=1S/C13H16BrFN2O/c1-2-17(12-3-4-16-8-12)13(18)9-5-10(14)7-11(15)6-9/h5-7,12,16H,2-4,8H2,1H3
InChIKeyCVVPXWIMNKGGQX-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.41
Rot. Bonds3

About 3-bromo-N-ethyl-5-fluoro-N-pyrrolidin-3-ylbenzamide

3-bromo-N-ethyl-5-fluoro-N-pyrrolidin-3-ylbenzamide (PubChem CID 63299650) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is 3-bromo-N-ethyl-5-fluoro-N-pyrrolidin-3-ylbenzamide.

Molecular Properties

Compound Name3-bromo-N-ethyl-5-fluoro-N-pyrrolidin-3-ylbenzamide
PubChem CID63299650
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name3-bromo-N-ethyl-5-fluoro-N-pyrrolidin-3-ylbenzamide
SMILESCCN(C(=O)c1cc(F)cc(Br)c1)C1CCNC1
InChIInChI=1S/C13H16BrFN2O/c1-2-17(12-3-4-16-8-12)13(18)9-5-10(14)7-11(15)6-9/h5-7,12,16H,2-4,8H2,1H3
InChIKeyCVVPXWIMNKGGQX-UHFFFAOYSA-N
XLogP2.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-ethyl-5-fluoro-N-piperidin-3-ylbenzamide
CID 63637955
N-ethyl-N-pyrrolidin-3-yl-4-(trifluoromethyl)benzamide
CID 60806173
4,5-dibromo-N-ethyl-N-pyrrolidin-3-ylthiophene-2-carboxamide
CID 80537895
N-ethyl-3-hydroxy-4-methyl-N-pyrrolidin-3-ylbenzamide
CID 60806005
3,5-dichloro-N-ethyl-N-piperidin-4-ylbenzamide
CID 60806736
4-chloro-N-ethyl-2-fluoro-N-pyrrolidin-3-ylbenzamide
CID 63299739
N-ethyl-2-fluoro-5-methyl-N-pyrrolidin-3-ylbenzamide
CID 62514257
3-bromo-N-(2-bromoethyl)-N-cyclopentyl-5-fluorobenzamide
CID 80658999
4-bromo-N-propyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119532826
4-bromo-N-ethyl-2-fluoro-N-piperidin-4-ylbenzamide
CID 54923872
ethyl N-ethyl-N-pyrrolidin-3-ylcarbamate
CID 60805526
N-ethyl-N-pyrrolidin-3-ylpyridine-3-carboxamide
CID 63299166

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-ethyl-5-fluoro-N-pyrrolidin-3-ylbenzamide?
The IUPAC name of 3-bromo-N-ethyl-5-fluoro-N-pyrrolidin-3-ylbenzamide (CID 63299650) is 3-bromo-N-ethyl-5-fluoro-N-pyrrolidin-3-ylbenzamide.
What is the SMILES notation for 3-bromo-N-ethyl-5-fluoro-N-pyrrolidin-3-ylbenzamide?
The canonical SMILES for 3-bromo-N-ethyl-5-fluoro-N-pyrrolidin-3-ylbenzamide is CCN(C(=O)c1cc(F)cc(Br)c1)C1CCNC1.
What is the InChIKey of 3-bromo-N-ethyl-5-fluoro-N-pyrrolidin-3-ylbenzamide?
The InChIKey is CVVPXWIMNKGGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c1-2-17(12-3-4-16-8-12)13(18)9-5-10(14)7-11(15)6-9/h5-7,12,16H,2-4,8H2,1H3.
What are the key properties of 3-bromo-N-ethyl-5-fluoro-N-pyrrolidin-3-ylbenzamide?
3-bromo-N-ethyl-5-fluoro-N-pyrrolidin-3-ylbenzamide has a molecular weight of 315.19 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-ethyl-5-fluoro-N-pyrrolidin-3-ylbenzamide is sourced from PubChem (CID 63299650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).