N-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide

C12H12BrClF3NO2 — CID 66665738

IUPACN-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide
SMILESCC(NC(=O)CCl)(c1cc(Br)ccc1F)C(F)(F)CO
InChIInChI=1S/C12H12BrClF3NO2/c1-11(12(16,17)6-19,18-10(20)5-14)8-4-7(13)2-3-9(8)15/h2-4,19H,5-6H2,1H3,(H,18,20)
InChIKeyWCUJDTDSCRDAAD-UHFFFAOYSA-N
MW374.58 g/mol
LogP2.79
Rot. Bonds5

About N-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide

N-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide (PubChem CID 66665738) has the molecular formula C12H12BrClF3NO2 and a molecular weight of 374.58 g/mol. Its IUPAC name is N-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide
PubChem CID66665738
Molecular FormulaC12H12BrClF3NO2
Molecular Weight374.58 g/mol
Exact Mass372.97
IUPAC NameN-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide
SMILESCC(NC(=O)CCl)(c1cc(Br)ccc1F)C(F)(F)CO
InChIInChI=1S/C12H12BrClF3NO2/c1-11(12(16,17)6-19,18-10(20)5-14)8-4-7(13)2-3-9(8)15/h2-4,19H,5-6H2,1H3,(H,18,20)
InChIKeyWCUJDTDSCRDAAD-UHFFFAOYSA-N
XLogP2.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.58
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(5-bromo-2-fluorophenyl)-1,3-dihydroxypropan-2-yl]-2-chloroacetamide
CID 66665606
[[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butylsulfanium
CID 152885106
N-[2-(4-bromo-2-fluorophenyl)propan-2-yl]-2-chloroacetamide
CID 166431442
3-amino-3-(5-bromo-2-fluorophenyl)-2,2-difluorobutan-1-ol
CID 66666062
(3R)-3-(5-bromo-2-fluorophenyl)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-methylbutan-1-ol
CID 58563006
2-(5-bromo-2-fluorophenyl)-2,2-difluoroethanol
CID 116841188
N-[4-bromo-2-(trifluoromethyl)phenyl]-2-chloroacetamide
CID 2779486
1-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]propan-2-one
CID 115235320
N-[(2R)-2-(3-bromophenyl)-1-hydroxypropan-2-yl]-2-chloroacetamide
CID 66931419
2-(5-bromo-2-fluorophenyl)-N-(bromomethyl)-2-methylpropan-1-amine
CID 115262615
2-chloro-N-[3-(1,1-difluoroethyl)-4-fluorophenyl]acetamide
CID 166428368
4-amino-4-(5-bromo-2-fluorophenyl)-2,2-difluoropentan-1-ol
CID 71742847

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide?
The IUPAC name of N-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide (CID 66665738) is N-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide.
What is the SMILES notation for N-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide?
The canonical SMILES for N-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide is CC(NC(=O)CCl)(c1cc(Br)ccc1F)C(F)(F)CO.
What is the InChIKey of N-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide?
The InChIKey is WCUJDTDSCRDAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClF3NO2/c1-11(12(16,17)6-19,18-10(20)5-14)8-4-7(13)2-3-9(8)15/h2-4,19H,5-6H2,1H3,(H,18,20).
What are the key properties of N-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide?
N-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide has a molecular weight of 374.58 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide is sourced from PubChem (CID 66665738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).