N-(5-bromo-2-fluorophenyl)-3-(tert-butylamino)propanamide

C13H18BrFN2O — CID 60850786

IUPACN-(5-bromo-2-fluorophenyl)-3-(tert-butylamino)propanamide
SMILESCC(C)(C)NCCC(=O)Nc1cc(Br)ccc1F
InChIInChI=1S/C13H18BrFN2O/c1-13(2,3)16-7-6-12(18)17-11-8-9(14)4-5-10(11)15/h4-5,8,16H,6-7H2,1-3H3,(H,17,18)
InChIKeyBPOPGJPZOGRYBP-UHFFFAOYSA-N
MW317.20 g/mol
LogP3.30
Rot. Bonds4

About N-(5-bromo-2-fluorophenyl)-3-(tert-butylamino)propanamide

N-(5-bromo-2-fluorophenyl)-3-(tert-butylamino)propanamide (PubChem CID 60850786) has the molecular formula C13H18BrFN2O and a molecular weight of 317.20 g/mol. Its IUPAC name is N-(5-bromo-2-fluorophenyl)-3-(tert-butylamino)propanamide.

Molecular Properties

Compound NameN-(5-bromo-2-fluorophenyl)-3-(tert-butylamino)propanamide
PubChem CID60850786
Molecular FormulaC13H18BrFN2O
Molecular Weight317.20 g/mol
Exact Mass316.06
IUPAC NameN-(5-bromo-2-fluorophenyl)-3-(tert-butylamino)propanamide
SMILESCC(C)(C)NCCC(=O)Nc1cc(Br)ccc1F
InChIInChI=1S/C13H18BrFN2O/c1-13(2,3)16-7-6-12(18)17-11-8-9(14)4-5-10(11)15/h4-5,8,16H,6-7H2,1-3H3,(H,17,18)
InChIKeyBPOPGJPZOGRYBP-UHFFFAOYSA-N
XLogP3.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(tert-butylamino)-N-(2,5-dibromophenyl)propanamide
CID 60851334
N-[4-bromo-2-(trifluoromethyl)phenyl]-3-(tert-butylamino)propanamide
CID 60851337
N-(5-bromo-2-fluorophenyl)butanamide
CID 63938679
4-(5-bromo-2-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 65302137
4-amino-N-(5-bromo-2-fluorophenyl)butanamide;hydrochloride
CID 119281028
N-(6-bromonaphthalen-2-yl)-3-(tert-butylamino)propanamide
CID 81266206
4-amino-N-(5-bromo-2-fluorophenyl)pentanamide;hydrochloride
CID 120559836
trans-(1R,2R)-N-[3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 95621041
N-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanamide
CID 63939054
potassium [3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-trifluoroboranuide
CID 118704617
ethyl 4-(5-bromo-2-fluoroanilino)-4-oxobutanoate
CID 63938681
N-(4-bromo-2-fluorophenyl)-3-(ethylamino)propanamide
CID 62832838

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-fluorophenyl)-3-(tert-butylamino)propanamide?
The IUPAC name of N-(5-bromo-2-fluorophenyl)-3-(tert-butylamino)propanamide (CID 60850786) is N-(5-bromo-2-fluorophenyl)-3-(tert-butylamino)propanamide.
What is the SMILES notation for N-(5-bromo-2-fluorophenyl)-3-(tert-butylamino)propanamide?
The canonical SMILES for N-(5-bromo-2-fluorophenyl)-3-(tert-butylamino)propanamide is CC(C)(C)NCCC(=O)Nc1cc(Br)ccc1F.
What is the InChIKey of N-(5-bromo-2-fluorophenyl)-3-(tert-butylamino)propanamide?
The InChIKey is BPOPGJPZOGRYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O/c1-13(2,3)16-7-6-12(18)17-11-8-9(14)4-5-10(11)15/h4-5,8,16H,6-7H2,1-3H3,(H,17,18).
What are the key properties of N-(5-bromo-2-fluorophenyl)-3-(tert-butylamino)propanamide?
N-(5-bromo-2-fluorophenyl)-3-(tert-butylamino)propanamide has a molecular weight of 317.20 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-fluorophenyl)-3-(tert-butylamino)propanamide is sourced from PubChem (CID 60850786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).