N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-hydroxy-4-methylpentan-2-yl]-2-chloroacetamide

C14H18BrClFNO2 — CID 58563043

IUPACN-[(2S)-2-(5-bromo-2-fluorophenyl)-4-hydroxy-4-methylpentan-2-yl]-2-chloroacetamide
SMILESCC(C)(O)C[C@](C)(NC(=O)CCl)c1cc(Br)ccc1F
InChIInChI=1S/C14H18BrClFNO2/c1-13(2,20)8-14(3,18-12(19)7-16)10-6-9(15)4-5-11(10)17/h4-6,20H,7-8H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyIVQPCMMEZGZXDE-AWEZNQCLSA-N
MW366.66 g/mol
LogP3.32
Rot. Bonds5

About N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-hydroxy-4-methylpentan-2-yl]-2-chloroacetamide

N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-hydroxy-4-methylpentan-2-yl]-2-chloroacetamide (PubChem CID 58563043) has the molecular formula C14H18BrClFNO2 and a molecular weight of 366.66 g/mol. Its IUPAC name is N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-hydroxy-4-methylpentan-2-yl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[(2S)-2-(5-bromo-2-fluorophenyl)-4-hydroxy-4-methylpentan-2-yl]-2-chloroacetamide
PubChem CID58563043
Molecular FormulaC14H18BrClFNO2
Molecular Weight366.66 g/mol
Exact Mass365.02
IUPAC NameN-[(2S)-2-(5-bromo-2-fluorophenyl)-4-hydroxy-4-methylpentan-2-yl]-2-chloroacetamide
SMILESCC(C)(O)C[C@](C)(NC(=O)CCl)c1cc(Br)ccc1F
InChIInChI=1S/C14H18BrClFNO2/c1-13(2,20)8-14(3,18-12(19)7-16)10-6-9(15)4-5-11(10)17/h4-6,20H,7-8H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyIVQPCMMEZGZXDE-AWEZNQCLSA-N
XLogP3.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.66
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-hydroxy-4-methylpentan-2-yl]-2-chloroacetamide?
The IUPAC name of N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-hydroxy-4-methylpentan-2-yl]-2-chloroacetamide (CID 58563043) is N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-hydroxy-4-methylpentan-2-yl]-2-chloroacetamide.
What is the SMILES notation for N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-hydroxy-4-methylpentan-2-yl]-2-chloroacetamide?
The canonical SMILES for N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-hydroxy-4-methylpentan-2-yl]-2-chloroacetamide is CC(C)(O)C[C@](C)(NC(=O)CCl)c1cc(Br)ccc1F.
What is the InChIKey of N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-hydroxy-4-methylpentan-2-yl]-2-chloroacetamide?
The InChIKey is IVQPCMMEZGZXDE-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18BrClFNO2/c1-13(2,20)8-14(3,18-12(19)7-16)10-6-9(15)4-5-11(10)17/h4-6,20H,7-8H2,1-3H3,(H,18,19)/t14-/m0/s1.
What are the key properties of N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-hydroxy-4-methylpentan-2-yl]-2-chloroacetamide?
N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-hydroxy-4-methylpentan-2-yl]-2-chloroacetamide has a molecular weight of 366.66 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-hydroxy-4-methylpentan-2-yl]-2-chloroacetamide is sourced from PubChem (CID 58563043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).