4-amino-4-(5-bromo-2,4-difluorophenyl)pentan-2-ol

C11H14BrF2NO — CID 77248047

IUPAC4-amino-4-(5-bromo-2,4-difluorophenyl)pentan-2-ol
SMILESCC(O)CC(C)(N)c1cc(Br)c(F)cc1F
InChIInChI=1S/C11H14BrF2NO/c1-6(16)5-11(2,15)7-3-8(12)10(14)4-9(7)13/h3-4,6,16H,5,15H2,1-2H3
InChIKeyLLYHNENJQYXTLT-UHFFFAOYSA-N
MW294.14 g/mol
LogP2.67
Rot. Bonds3

About 4-amino-4-(5-bromo-2,4-difluorophenyl)pentan-2-ol

4-amino-4-(5-bromo-2,4-difluorophenyl)pentan-2-ol (PubChem CID 77248047) has the molecular formula C11H14BrF2NO and a molecular weight of 294.14 g/mol. Its IUPAC name is 4-amino-4-(5-bromo-2,4-difluorophenyl)pentan-2-ol.

Molecular Properties

Compound Name4-amino-4-(5-bromo-2,4-difluorophenyl)pentan-2-ol
PubChem CID77248047
Molecular FormulaC11H14BrF2NO
Molecular Weight294.14 g/mol
Exact Mass293.02
IUPAC Name4-amino-4-(5-bromo-2,4-difluorophenyl)pentan-2-ol
SMILESCC(O)CC(C)(N)c1cc(Br)c(F)cc1F
InChIInChI=1S/C11H14BrF2NO/c1-6(16)5-11(2,15)7-3-8(12)10(14)4-9(7)13/h3-4,6,16H,5,15H2,1-2H3
InChIKeyLLYHNENJQYXTLT-UHFFFAOYSA-N
XLogP2.67
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(5-bromo-2,4-difluorophenyl)pentan-2-ol?
The IUPAC name of 4-amino-4-(5-bromo-2,4-difluorophenyl)pentan-2-ol (CID 77248047) is 4-amino-4-(5-bromo-2,4-difluorophenyl)pentan-2-ol.
What is the SMILES notation for 4-amino-4-(5-bromo-2,4-difluorophenyl)pentan-2-ol?
The canonical SMILES for 4-amino-4-(5-bromo-2,4-difluorophenyl)pentan-2-ol is CC(O)CC(C)(N)c1cc(Br)c(F)cc1F.
What is the InChIKey of 4-amino-4-(5-bromo-2,4-difluorophenyl)pentan-2-ol?
The InChIKey is LLYHNENJQYXTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF2NO/c1-6(16)5-11(2,15)7-3-8(12)10(14)4-9(7)13/h3-4,6,16H,5,15H2,1-2H3.
What are the key properties of 4-amino-4-(5-bromo-2,4-difluorophenyl)pentan-2-ol?
4-amino-4-(5-bromo-2,4-difluorophenyl)pentan-2-ol has a molecular weight of 294.14 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(5-bromo-2,4-difluorophenyl)pentan-2-ol is sourced from PubChem (CID 77248047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).