4-bromo-N-[2-(dimethylamino)ethyl]-3,5-difluorobenzamide

C11H13BrF2N2O — CID 172646665

IUPAC4-bromo-N-[2-(dimethylamino)ethyl]-3,5-difluorobenzamide
SMILESCN(C)CCNC(=O)c1cc(F)c(Br)c(F)c1
InChIInChI=1S/C11H13BrF2N2O/c1-16(2)4-3-15-11(17)7-5-8(13)10(12)9(14)6-7/h5-6H,3-4H2,1-2H3,(H,15,17)
InChIKeyTXHPGIDPTPPYQO-UHFFFAOYSA-N
MW307.14 g/mol
LogP2.02
Rot. Bonds4

About 4-bromo-N-[2-(dimethylamino)ethyl]-3,5-difluorobenzamide

4-bromo-N-[2-(dimethylamino)ethyl]-3,5-difluorobenzamide (PubChem CID 172646665) has the molecular formula C11H13BrF2N2O and a molecular weight of 307.14 g/mol. Its IUPAC name is 4-bromo-N-[2-(dimethylamino)ethyl]-3,5-difluorobenzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(dimethylamino)ethyl]-3,5-difluorobenzamide
PubChem CID172646665
Molecular FormulaC11H13BrF2N2O
Molecular Weight307.14 g/mol
Exact Mass306.02
IUPAC Name4-bromo-N-[2-(dimethylamino)ethyl]-3,5-difluorobenzamide
SMILESCN(C)CCNC(=O)c1cc(F)c(Br)c(F)c1
InChIInChI=1S/C11H13BrF2N2O/c1-16(2)4-3-15-11(17)7-5-8(13)10(12)9(14)6-7/h5-6H,3-4H2,1-2H3,(H,15,17)
InChIKeyTXHPGIDPTPPYQO-UHFFFAOYSA-N
XLogP2.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)ethyl]-2,6-difluorobenzamide
CID 17249262
N-[2-(dimethylamino)ethyl]-2-fluoropyridine-4-carboxamide
CID 61294521
3-N-[2-(dimethylamino)ethyl]-1-N-[2-(2-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 109053145
4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide;4-bromo-2-fluorobenzoic acid
CID 68845235
N-[2-(dimethylamino)ethyl]-3,4,5-triethoxybenzamide
CID 756601
3-chloro-N-[2-(dimethylamino)ethyl]-5-iodobenzamide
CID 172648743
N-[2-(dimethylamino)ethyl]-4-sulfanylbenzamide
CID 107019569
N-[2-(dimethylamino)ethyl]-3-methylsulfanylbenzamide
CID 67490104
3-bromo-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 113244840
N-[2-(dimethylamino)ethyl]-2-[(2-fluorophenyl)methylamino]pyridine-4-carboxamide
CID 109167657
5-N-[2-(dimethylamino)ethyl]-3-N-propylpyridine-3,5-dicarboxamide
CID 109101145
2-(2,5-difluorophenyl)-N-[2-(dimethylamino)ethyl]acetamide
CID 141306049

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(dimethylamino)ethyl]-3,5-difluorobenzamide?
The IUPAC name of 4-bromo-N-[2-(dimethylamino)ethyl]-3,5-difluorobenzamide (CID 172646665) is 4-bromo-N-[2-(dimethylamino)ethyl]-3,5-difluorobenzamide.
What is the SMILES notation for 4-bromo-N-[2-(dimethylamino)ethyl]-3,5-difluorobenzamide?
The canonical SMILES for 4-bromo-N-[2-(dimethylamino)ethyl]-3,5-difluorobenzamide is CN(C)CCNC(=O)c1cc(F)c(Br)c(F)c1.
What is the InChIKey of 4-bromo-N-[2-(dimethylamino)ethyl]-3,5-difluorobenzamide?
The InChIKey is TXHPGIDPTPPYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF2N2O/c1-16(2)4-3-15-11(17)7-5-8(13)10(12)9(14)6-7/h5-6H,3-4H2,1-2H3,(H,15,17).
What are the key properties of 4-bromo-N-[2-(dimethylamino)ethyl]-3,5-difluorobenzamide?
4-bromo-N-[2-(dimethylamino)ethyl]-3,5-difluorobenzamide has a molecular weight of 307.14 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(dimethylamino)ethyl]-3,5-difluorobenzamide is sourced from PubChem (CID 172646665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).