[4-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-2-methyl-4-oxobutan-2-yl]carbamic acid

C15H21BrFN3O3 — CID 155269579

IUPAC[4-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-2-methyl-4-oxobutan-2-yl]carbamic acid
SMILESCC(C)Nc1cc(Br)cc(F)c1NC(=O)CC(C)(C)NC(=O)O
InChIInChI=1S/C15H21BrFN3O3/c1-8(2)18-11-6-9(16)5-10(17)13(11)19-12(21)7-15(3,4)20-14(22)23/h5-6,8,18,20H,7H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyHYACOCPYPWNZIT-UHFFFAOYSA-N
MW390.25 g/mol
LogP3.78
Rot. Bonds6

About [4-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-2-methyl-4-oxobutan-2-yl]carbamic acid

[4-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-2-methyl-4-oxobutan-2-yl]carbamic acid (PubChem CID 155269579) has the molecular formula C15H21BrFN3O3 and a molecular weight of 390.25 g/mol. Its IUPAC name is [4-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-2-methyl-4-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-2-methyl-4-oxobutan-2-yl]carbamic acid
PubChem CID155269579
Molecular FormulaC15H21BrFN3O3
Molecular Weight390.25 g/mol
Exact Mass389.08
IUPAC Name[4-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-2-methyl-4-oxobutan-2-yl]carbamic acid
SMILESCC(C)Nc1cc(Br)cc(F)c1NC(=O)CC(C)(C)NC(=O)O
InChIInChI=1S/C15H21BrFN3O3/c1-8(2)18-11-6-9(16)5-10(17)13(11)19-12(21)7-15(3,4)20-14(22)23/h5-6,8,18,20H,7H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyHYACOCPYPWNZIT-UHFFFAOYSA-N
XLogP3.78
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.25
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid
CID 146219929
4-bromo-2-fluoro-6-(propan-2-ylamino)benzamide
CID 178170984
5-(4-bromo-2,6-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 47303447
4-(4-bromo-2,6-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 65302251
4-(5-bromo-2-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 65302137
5-amino-N-(4-bromo-2,6-difluorophenyl)hexanamide
CID 82852538
4-bromo-2,6-difluoro-N-(2-methylpropyl)aniline
CID 65468716
4-bromo-N-(1-bromo-2-methylpropan-2-yl)-2,6-difluorobenzamide
CID 114308125
(2S)-2-amino-N-(4-bromo-2,6-difluorophenyl)propanamide
CID 79009037
2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 43466905
N-(4-bromo-2,6-difluorophenyl)-2,2,2-trifluoro-N'-propan-2-ylethanimidamide
CID 154967751
N-(4-bromo-2,6-difluorophenyl)-3-methoxypropanamide
CID 65498940

Frequently Asked Questions

What is the IUPAC name of [4-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-2-methyl-4-oxobutan-2-yl]carbamic acid?
The IUPAC name of [4-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-2-methyl-4-oxobutan-2-yl]carbamic acid (CID 155269579) is [4-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-2-methyl-4-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [4-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-2-methyl-4-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [4-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-2-methyl-4-oxobutan-2-yl]carbamic acid is CC(C)Nc1cc(Br)cc(F)c1NC(=O)CC(C)(C)NC(=O)O.
What is the InChIKey of [4-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-2-methyl-4-oxobutan-2-yl]carbamic acid?
The InChIKey is HYACOCPYPWNZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN3O3/c1-8(2)18-11-6-9(16)5-10(17)13(11)19-12(21)7-15(3,4)20-14(22)23/h5-6,8,18,20H,7H2,1-4H3,(H,19,21)(H,22,23).
What are the key properties of [4-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-2-methyl-4-oxobutan-2-yl]carbamic acid?
[4-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-2-methyl-4-oxobutan-2-yl]carbamic acid has a molecular weight of 390.25 g/mol, XLogP of 3.78, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-2-methyl-4-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 155269579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).