4-amino-3-(3-bromo-4-fluoroanilino)-N-propan-2-ylbutanamide

C13H19BrFN3O — CID 104776364

IUPAC4-amino-3-(3-bromo-4-fluoroanilino)-N-propan-2-ylbutanamide
SMILESCC(C)NC(=O)CC(CN)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C13H19BrFN3O/c1-8(2)17-13(19)6-10(7-16)18-9-3-4-12(15)11(14)5-9/h3-5,8,10,18H,6-7,16H2,1-2H3,(H,17,19)
InChIKeyYMHZTEKPLKOJRA-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.24
Rot. Bonds6

About 4-amino-3-(3-bromo-4-fluoroanilino)-N-propan-2-ylbutanamide

4-amino-3-(3-bromo-4-fluoroanilino)-N-propan-2-ylbutanamide (PubChem CID 104776364) has the molecular formula C13H19BrFN3O and a molecular weight of 332.22 g/mol. Its IUPAC name is 4-amino-3-(3-bromo-4-fluoroanilino)-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name4-amino-3-(3-bromo-4-fluoroanilino)-N-propan-2-ylbutanamide
PubChem CID104776364
Molecular FormulaC13H19BrFN3O
Molecular Weight332.22 g/mol
Exact Mass331.07
IUPAC Name4-amino-3-(3-bromo-4-fluoroanilino)-N-propan-2-ylbutanamide
SMILESCC(C)NC(=O)CC(CN)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C13H19BrFN3O/c1-8(2)17-13(19)6-10(7-16)18-9-3-4-12(15)11(14)5-9/h3-5,8,10,18H,6-7,16H2,1-2H3,(H,17,19)
InChIKeyYMHZTEKPLKOJRA-UHFFFAOYSA-N
XLogP2.24
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-bromo-4-fluoroanilino)-N-propan-2-ylbutanamide?
The IUPAC name of 4-amino-3-(3-bromo-4-fluoroanilino)-N-propan-2-ylbutanamide (CID 104776364) is 4-amino-3-(3-bromo-4-fluoroanilino)-N-propan-2-ylbutanamide.
What is the SMILES notation for 4-amino-3-(3-bromo-4-fluoroanilino)-N-propan-2-ylbutanamide?
The canonical SMILES for 4-amino-3-(3-bromo-4-fluoroanilino)-N-propan-2-ylbutanamide is CC(C)NC(=O)CC(CN)Nc1ccc(F)c(Br)c1.
What is the InChIKey of 4-amino-3-(3-bromo-4-fluoroanilino)-N-propan-2-ylbutanamide?
The InChIKey is YMHZTEKPLKOJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3O/c1-8(2)17-13(19)6-10(7-16)18-9-3-4-12(15)11(14)5-9/h3-5,8,10,18H,6-7,16H2,1-2H3,(H,17,19).
What are the key properties of 4-amino-3-(3-bromo-4-fluoroanilino)-N-propan-2-ylbutanamide?
4-amino-3-(3-bromo-4-fluoroanilino)-N-propan-2-ylbutanamide has a molecular weight of 332.22 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-bromo-4-fluoroanilino)-N-propan-2-ylbutanamide is sourced from PubChem (CID 104776364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).