(4R)-4-amino-4-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-methylpentan-2-ol

C12H15BrF3NO — CID 58304176

IUPAC(4R)-4-amino-4-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-methylpentan-2-ol
SMILESCC(C)(O)C(F)(F)[C@](C)(N)c1cc(Br)ccc1F
InChIInChI=1S/C12H15BrF3NO/c1-10(2,18)12(15,16)11(3,17)8-6-7(13)4-5-9(8)14/h4-6,18H,17H2,1-3H3/t11-/m1/s1
InChIKeyVNSREXJNMOQNOP-LLVKDONJSA-N
MW326.16 g/mol
LogP3.17
Rot. Bonds3

About (4R)-4-amino-4-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-methylpentan-2-ol

(4R)-4-amino-4-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-methylpentan-2-ol (PubChem CID 58304176) has the molecular formula C12H15BrF3NO and a molecular weight of 326.16 g/mol. Its IUPAC name is (4R)-4-amino-4-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-methylpentan-2-ol.

Molecular Properties

Compound Name(4R)-4-amino-4-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-methylpentan-2-ol
PubChem CID58304176
Molecular FormulaC12H15BrF3NO
Molecular Weight326.16 g/mol
Exact Mass325.03
IUPAC Name(4R)-4-amino-4-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-methylpentan-2-ol
SMILESCC(C)(O)C(F)(F)[C@](C)(N)c1cc(Br)ccc1F
InChIInChI=1S/C12H15BrF3NO/c1-10(2,18)12(15,16)11(3,17)8-6-7(13)4-5-9(8)14/h4-6,18H,17H2,1-3H3/t11-/m1/s1
InChIKeyVNSREXJNMOQNOP-LLVKDONJSA-N
XLogP3.17
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-4-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-methylpentan-2-ol?
The IUPAC name of (4R)-4-amino-4-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-methylpentan-2-ol (CID 58304176) is (4R)-4-amino-4-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-methylpentan-2-ol.
What is the SMILES notation for (4R)-4-amino-4-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-methylpentan-2-ol?
The canonical SMILES for (4R)-4-amino-4-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-methylpentan-2-ol is CC(C)(O)C(F)(F)[C@](C)(N)c1cc(Br)ccc1F.
What is the InChIKey of (4R)-4-amino-4-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-methylpentan-2-ol?
The InChIKey is VNSREXJNMOQNOP-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15BrF3NO/c1-10(2,18)12(15,16)11(3,17)8-6-7(13)4-5-9(8)14/h4-6,18H,17H2,1-3H3/t11-/m1/s1.
What are the key properties of (4R)-4-amino-4-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-methylpentan-2-ol?
(4R)-4-amino-4-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-methylpentan-2-ol has a molecular weight of 326.16 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-amino-4-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-methylpentan-2-ol is sourced from PubChem (CID 58304176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).