N-[3-(3-bromophenyl)-3-hydroxy-2-methylpropyl]-2,2,2-trifluoroacetamide

C12H13BrF3NO2 — CID 76624635

IUPACN-[3-(3-bromophenyl)-3-hydroxy-2-methylpropyl]-2,2,2-trifluoroacetamide
SMILESCC(CNC(=O)C(F)(F)F)C(O)c1cccc(Br)c1
InChIInChI=1S/C12H13BrF3NO2/c1-7(6-17-11(19)12(14,15)16)10(18)8-3-2-4-9(13)5-8/h2-5,7,10,18H,6H2,1H3,(H,17,19)
InChIKeyHSDPSBLWEDXWJU-UHFFFAOYSA-N
MW340.14 g/mol
LogP2.80
Rot. Bonds4

About N-[3-(3-bromophenyl)-3-hydroxy-2-methylpropyl]-2,2,2-trifluoroacetamide

N-[3-(3-bromophenyl)-3-hydroxy-2-methylpropyl]-2,2,2-trifluoroacetamide (PubChem CID 76624635) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is N-[3-(3-bromophenyl)-3-hydroxy-2-methylpropyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-(3-bromophenyl)-3-hydroxy-2-methylpropyl]-2,2,2-trifluoroacetamide
PubChem CID76624635
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC NameN-[3-(3-bromophenyl)-3-hydroxy-2-methylpropyl]-2,2,2-trifluoroacetamide
SMILESCC(CNC(=O)C(F)(F)F)C(O)c1cccc(Br)c1
InChIInChI=1S/C12H13BrF3NO2/c1-7(6-17-11(19)12(14,15)16)10(18)8-3-2-4-9(13)5-8/h2-5,7,10,18H,6H2,1H3,(H,17,19)
InChIKeyHSDPSBLWEDXWJU-UHFFFAOYSA-N
XLogP2.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(5S,6S)-6-(3-bromophenyl)-1,1,1-trifluoro-5,6-dihydroxyhexan-2-one
CID 158949702
3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol
CID 81381755
3-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide
CID 108537613
tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
CID 99867079
methyl 3-(3-bromophenyl)-3-hydroxy-2-(hydroxymethyl)propanoate
CID 175574442
2,2,2-trifluoroethyl N-[1-(3-bromophenyl)ethyl]carbamate
CID 65168603
2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-3,3,3-trifluoro-2-methylpropanamide
CID 81376845
2-(3-bromophenyl)-3-methylbutanoic acid
CID 23317028
N-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103
N-[1-(3-bromophenyl)ethyl]-2,2,2-trifluoroethanamine
CID 24697682
(2R)-1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propan-2-ol
CID 93082223
N-[1-(3-bromophenyl)ethyl]-2-hydroxy-2-methylpropanamide
CID 104936569

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-bromophenyl)-3-hydroxy-2-methylpropyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-(3-bromophenyl)-3-hydroxy-2-methylpropyl]-2,2,2-trifluoroacetamide (CID 76624635) is N-[3-(3-bromophenyl)-3-hydroxy-2-methylpropyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-(3-bromophenyl)-3-hydroxy-2-methylpropyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-(3-bromophenyl)-3-hydroxy-2-methylpropyl]-2,2,2-trifluoroacetamide is CC(CNC(=O)C(F)(F)F)C(O)c1cccc(Br)c1.
What is the InChIKey of N-[3-(3-bromophenyl)-3-hydroxy-2-methylpropyl]-2,2,2-trifluoroacetamide?
The InChIKey is HSDPSBLWEDXWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c1-7(6-17-11(19)12(14,15)16)10(18)8-3-2-4-9(13)5-8/h2-5,7,10,18H,6H2,1H3,(H,17,19).
What are the key properties of N-[3-(3-bromophenyl)-3-hydroxy-2-methylpropyl]-2,2,2-trifluoroacetamide?
N-[3-(3-bromophenyl)-3-hydroxy-2-methylpropyl]-2,2,2-trifluoroacetamide has a molecular weight of 340.14 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-bromophenyl)-3-hydroxy-2-methylpropyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 76624635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).