(4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-methylpentan-2-ol

C12H17BrFNO — CID 58563073

IUPAC(4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-methylpentan-2-ol
SMILESCC(C)(O)C[C@](C)(N)c1cc(Br)ccc1F
InChIInChI=1S/C12H17BrFNO/c1-11(2,16)7-12(3,15)9-6-8(13)4-5-10(9)14/h4-6,16H,7,15H2,1-3H3/t12-/m0/s1
InChIKeyBSKKEZURPVFDNF-LBPRGKRZSA-N
MW290.18 g/mol
LogP2.92
Rot. Bonds3

About (4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-methylpentan-2-ol

(4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-methylpentan-2-ol (PubChem CID 58563073) has the molecular formula C12H17BrFNO and a molecular weight of 290.18 g/mol. Its IUPAC name is (4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-methylpentan-2-ol.

Molecular Properties

Compound Name(4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-methylpentan-2-ol
PubChem CID58563073
Molecular FormulaC12H17BrFNO
Molecular Weight290.18 g/mol
Exact Mass289.05
IUPAC Name(4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-methylpentan-2-ol
SMILESCC(C)(O)C[C@](C)(N)c1cc(Br)ccc1F
InChIInChI=1S/C12H17BrFNO/c1-11(2,16)7-12(3,15)9-6-8(13)4-5-10(9)14/h4-6,16H,7,15H2,1-3H3/t12-/m0/s1
InChIKeyBSKKEZURPVFDNF-LBPRGKRZSA-N
XLogP2.92
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-methylpentan-2-ol?
The IUPAC name of (4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-methylpentan-2-ol (CID 58563073) is (4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-methylpentan-2-ol.
What is the SMILES notation for (4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-methylpentan-2-ol?
The canonical SMILES for (4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-methylpentan-2-ol is CC(C)(O)C[C@](C)(N)c1cc(Br)ccc1F.
What is the InChIKey of (4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-methylpentan-2-ol?
The InChIKey is BSKKEZURPVFDNF-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17BrFNO/c1-11(2,16)7-12(3,15)9-6-8(13)4-5-10(9)14/h4-6,16H,7,15H2,1-3H3/t12-/m0/s1.
What are the key properties of (4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-methylpentan-2-ol?
(4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-methylpentan-2-ol has a molecular weight of 290.18 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-methylpentan-2-ol is sourced from PubChem (CID 58563073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).