3-bromo-2-fluoro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide

C16H22BrFN2O — CID 107956248

IUPAC3-bromo-2-fluoro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide
SMILESCC(C)N(CC1CCNCC1)C(=O)c1cccc(Br)c1F
InChIInChI=1S/C16H22BrFN2O/c1-11(2)20(10-12-6-8-19-9-7-12)16(21)13-4-3-5-14(17)15(13)18/h3-5,11-12,19H,6-10H2,1-2H3
InChIKeyXRWLXRPMDYNFSD-UHFFFAOYSA-N
MW357.27 g/mol
LogP3.44
Rot. Bonds4

About 3-bromo-2-fluoro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide

3-bromo-2-fluoro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide (PubChem CID 107956248) has the molecular formula C16H22BrFN2O and a molecular weight of 357.27 g/mol. Its IUPAC name is 3-bromo-2-fluoro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-bromo-2-fluoro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide
PubChem CID107956248
Molecular FormulaC16H22BrFN2O
Molecular Weight357.27 g/mol
Exact Mass356.09
IUPAC Name3-bromo-2-fluoro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide
SMILESCC(C)N(CC1CCNCC1)C(=O)c1cccc(Br)c1F
InChIInChI=1S/C16H22BrFN2O/c1-11(2)20(10-12-6-8-19-9-7-12)16(21)13-4-3-5-14(17)15(13)18/h3-5,11-12,19H,6-10H2,1-2H3
InChIKeyXRWLXRPMDYNFSD-UHFFFAOYSA-N
XLogP3.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-2-fluoro-N-(piperidin-3-ylmethyl)-N-propan-2-ylbenzamide
CID 107956383
2-chloro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide
CID 79721152
5-chloro-2-fluoro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide
CID 79702408
2,4-difluoro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide
CID 79702095
5-bromo-2-chloro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide
CID 79702221
2-bromo-6-fluoro-N-methyl-N-(piperidin-4-ylmethyl)benzamide
CID 114560252
3-bromo-4-chloro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide
CID 107990652
2-amino-N-(cyclopropylmethyl)-3-fluoro-N-propan-2-ylbenzamide
CID 62662646
3-bromo-2-fluoro-N-methyl-N-propan-2-ylbenzamide
CID 106544486
2-chloro-4-methyl-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide
CID 106862275
N-(cyclopropylmethyl)-3-hydroxy-2-methyl-N-propan-2-ylbenzamide
CID 82829027
5-fluoro-N-(piperidin-4-ylmethyl)-N-propan-2-ylpyridine-3-carboxamide
CID 104786254

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-fluoro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide?
The IUPAC name of 3-bromo-2-fluoro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide (CID 107956248) is 3-bromo-2-fluoro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-bromo-2-fluoro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide?
The canonical SMILES for 3-bromo-2-fluoro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide is CC(C)N(CC1CCNCC1)C(=O)c1cccc(Br)c1F.
What is the InChIKey of 3-bromo-2-fluoro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide?
The InChIKey is XRWLXRPMDYNFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2O/c1-11(2)20(10-12-6-8-19-9-7-12)16(21)13-4-3-5-14(17)15(13)18/h3-5,11-12,19H,6-10H2,1-2H3.
What are the key properties of 3-bromo-2-fluoro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide?
3-bromo-2-fluoro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide has a molecular weight of 357.27 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-fluoro-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 107956248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).