2-bromo-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-fluorobenzamide

C14H20BrFN2O — CID 95167793

IUPAC2-bromo-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-fluorobenzamide
SMILESCC[C@H](C)N(C)CCNC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C14H20BrFN2O/c1-4-10(2)18(3)8-7-17-14(19)12-6-5-11(16)9-13(12)15/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,19)/t10-/m0/s1
InChIKeyXRSRGNGFYLMQHF-JTQLQIEISA-N
MW331.23 g/mol
LogP3.05
Rot. Bonds6

About 2-bromo-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-fluorobenzamide

2-bromo-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-fluorobenzamide (PubChem CID 95167793) has the molecular formula C14H20BrFN2O and a molecular weight of 331.23 g/mol. Its IUPAC name is 2-bromo-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-fluorobenzamide
PubChem CID95167793
Molecular FormulaC14H20BrFN2O
Molecular Weight331.23 g/mol
Exact Mass330.07
IUPAC Name2-bromo-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-fluorobenzamide
SMILESCC[C@H](C)N(C)CCNC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C14H20BrFN2O/c1-4-10(2)18(3)8-7-17-14(19)12-6-5-11(16)9-13(12)15/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,19)/t10-/m0/s1
InChIKeyXRSRGNGFYLMQHF-JTQLQIEISA-N
XLogP3.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[[(2R)-butan-2-yl]-methylamino]ethyl]-3-fluorobenzamide
CID 95167816
2-bromo-4-fluoro-N-(3-methylbutyl)benzamide
CID 24700389
2-bromo-4-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 60666175
N-[2-[butan-2-yl(methyl)amino]ethyl]-2-fluoro-4-methylbenzamide
CID 113251010
2-bromo-4-fluoro-N-(2-methylbutyl)benzamide
CID 62693317
2-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-4-fluorobenzamide
CID 83120854
2,4-dibromo-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 103882713
2-bromo-N-[2-(ethylamino)ethyl]-4-fluorobenzamide;hydrochloride
CID 119507213
2-bromo-N-(3,3-dimethylbutyl)-4-fluorobenzamide
CID 115580238
2-bromo-N-[2-[di(propan-2-yl)amino]ethyl]-5-fluorobenzamide
CID 18160843
2-amino-N-[2-[butan-2-yl(methyl)amino]ethyl]benzamide;dihydrochloride
CID 119946988
2-bromo-4-fluoro-N-(4,4,4-trifluorobutyl)benzamide
CID 79039788

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-fluorobenzamide?
The IUPAC name of 2-bromo-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-fluorobenzamide (CID 95167793) is 2-bromo-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-fluorobenzamide?
The canonical SMILES for 2-bromo-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-fluorobenzamide is CC[C@H](C)N(C)CCNC(=O)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-fluorobenzamide?
The InChIKey is XRSRGNGFYLMQHF-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20BrFN2O/c1-4-10(2)18(3)8-7-17-14(19)12-6-5-11(16)9-13(12)15/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,19)/t10-/m0/s1.
What are the key properties of 2-bromo-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-fluorobenzamide?
2-bromo-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-fluorobenzamide has a molecular weight of 331.23 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 95167793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).