[1-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid

C13H17BrFN3O3 — CID 146219929

IUPAC[1-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid
SMILESCC(C)Nc1cc(Br)cc(F)c1NC(=O)C(C)NC(=O)O
InChIInChI=1S/C13H17BrFN3O3/c1-6(2)16-10-5-8(14)4-9(15)11(10)18-12(19)7(3)17-13(20)21/h4-7,16-17H,1-3H3,(H,18,19)(H,20,21)
InChIKeyLXZUAVHLLCHATK-UHFFFAOYSA-N
MW362.20 g/mol
LogP3.00
Rot. Bonds5

About [1-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid

[1-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 146219929) has the molecular formula C13H17BrFN3O3 and a molecular weight of 362.20 g/mol. Its IUPAC name is [1-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid
PubChem CID146219929
Molecular FormulaC13H17BrFN3O3
Molecular Weight362.20 g/mol
Exact Mass361.04
IUPAC Name[1-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid
SMILESCC(C)Nc1cc(Br)cc(F)c1NC(=O)C(C)NC(=O)O
InChIInChI=1S/C13H17BrFN3O3/c1-6(2)16-10-5-8(14)4-9(15)11(10)18-12(19)7(3)17-13(20)21/h4-7,16-17H,1-3H3,(H,18,19)(H,20,21)
InChIKeyLXZUAVHLLCHATK-UHFFFAOYSA-N
XLogP3.00
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-2-methyl-4-oxobutan-2-yl]carbamic acid
CID 155269579
(2S)-2-amino-N-(4-bromo-2,6-difluorophenyl)propanamide
CID 79009037
4-bromo-2-fluoro-6-(propan-2-ylamino)benzamide
CID 178170984
2-(4-bromo-2,6-difluoroanilino)-N-methylpropanamide
CID 65468033
methyl 2-(4-bromo-2,6-difluoroanilino)propanoate
CID 65469192
2-amino-N-(4-bromo-2,6-difluorophenyl)-2-(4-methylphenyl)acetamide
CID 106312451
[1-(2-amino-3-fluoroanilino)-1-oxopropan-2-yl]carbamic acid
CID 155164610
2-(2-bromo-4,6-difluoroanilino)-N-propan-2-ylpropanamide
CID 43347728
3-amino-N-(4-bromo-2,6-difluorophenyl)-2-methoxypropanamide
CID 114145118
[4-bromo-2-fluoro-6-(propan-2-ylamino)phenyl]-methoxyazanium
CID 170970888
2-[(4-bromo-2,6-difluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81080994
1-N-(4-bromo-2,6-difluorophenyl)-1-N'-propan-2-ylethane-1,1-diamine
CID 138669092

Frequently Asked Questions

What is the IUPAC name of [1-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [1-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid (CID 146219929) is [1-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [1-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid is CC(C)Nc1cc(Br)cc(F)c1NC(=O)C(C)NC(=O)O.
What is the InChIKey of [1-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is LXZUAVHLLCHATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3O3/c1-6(2)16-10-5-8(14)4-9(15)11(10)18-12(19)7(3)17-13(20)21/h4-7,16-17H,1-3H3,(H,18,19)(H,20,21).
What are the key properties of [1-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid?
[1-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 362.20 g/mol, XLogP of 3.00, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-bromo-2-fluoro-6-(propan-2-ylamino)anilino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 146219929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).