(2R)-2-(2-bromo-4-methoxyanilino)-1,2-bis(4-fluorophenyl)ethanone

C21H16BrF2NO2 — CID 154714356

IUPAC(2R)-2-(2-bromo-4-methoxyanilino)-1,2-bis(4-fluorophenyl)ethanone
SMILESCOc1ccc(N[C@@H](C(=O)c2ccc(F)cc2)c2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C21H16BrF2NO2/c1-27-17-10-11-19(18(22)12-17)25-20(13-2-6-15(23)7-3-13)21(26)14-4-8-16(24)9-5-14/h2-12,20,25H,1H3/t20-/m1/s1
InChIKeyQBKCZYMKOKYTME-HXUWFJFHSA-N
MW432.26 g/mol
LogP5.77
Rot. Bonds6

About (2R)-2-(2-bromo-4-methoxyanilino)-1,2-bis(4-fluorophenyl)ethanone

(2R)-2-(2-bromo-4-methoxyanilino)-1,2-bis(4-fluorophenyl)ethanone (PubChem CID 154714356) has the molecular formula C21H16BrF2NO2 and a molecular weight of 432.26 g/mol. Its IUPAC name is (2R)-2-(2-bromo-4-methoxyanilino)-1,2-bis(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name(2R)-2-(2-bromo-4-methoxyanilino)-1,2-bis(4-fluorophenyl)ethanone
PubChem CID154714356
Molecular FormulaC21H16BrF2NO2
Molecular Weight432.26 g/mol
Exact Mass431.03
IUPAC Name(2R)-2-(2-bromo-4-methoxyanilino)-1,2-bis(4-fluorophenyl)ethanone
SMILESCOc1ccc(N[C@@H](C(=O)c2ccc(F)cc2)c2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C21H16BrF2NO2/c1-27-17-10-11-19(18(22)12-17)25-20(13-2-6-15(23)7-3-13)21(26)14-4-8-16(24)9-5-14/h2-12,20,25H,1H3/t20-/m1/s1
InChIKeyQBKCZYMKOKYTME-HXUWFJFHSA-N
XLogP5.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.26
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(2-bromo-4-methoxyanilino)-1,2-dinaphthalen-2-ylethanone
CID 154714358
2-(4-fluorophenyl)-2-(4-methoxyanilino)acetic acid
CID 60991336
methyl 2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate
CID 24814480
N-(2,4-dimethoxyphenyl)-4-fluorobenzamide
CID 2832276
4-[(1S)-1-(4-methoxyanilino)-2-oxo-2-phenylethyl]benzoic acid
CID 175404529
2-(4-fluorophenyl)-2-(2-methoxyanilino)acetamide
CID 60710758
N-[1-(4-fluorophenyl)ethyl]-4-methoxybenzamide
CID 17406706
2-amino-N-(2-bromo-4-fluorophenyl)-5-methoxybenzamide
CID 60954882
2-bromo-N-[1-(4-fluorophenyl)ethyl]-5-methoxy-N-methylbenzamide
CID 18102328
2-bromo-N-fluoro-4-methoxyaniline
CID 174521230
N-(2-bromo-5-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 76943432
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-bromo-4-methoxyanilino)-1,2-bis(4-fluorophenyl)ethanone?
The IUPAC name of (2R)-2-(2-bromo-4-methoxyanilino)-1,2-bis(4-fluorophenyl)ethanone (CID 154714356) is (2R)-2-(2-bromo-4-methoxyanilino)-1,2-bis(4-fluorophenyl)ethanone.
What is the SMILES notation for (2R)-2-(2-bromo-4-methoxyanilino)-1,2-bis(4-fluorophenyl)ethanone?
The canonical SMILES for (2R)-2-(2-bromo-4-methoxyanilino)-1,2-bis(4-fluorophenyl)ethanone is COc1ccc(N[C@@H](C(=O)c2ccc(F)cc2)c2ccc(F)cc2)c(Br)c1.
What is the InChIKey of (2R)-2-(2-bromo-4-methoxyanilino)-1,2-bis(4-fluorophenyl)ethanone?
The InChIKey is QBKCZYMKOKYTME-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H16BrF2NO2/c1-27-17-10-11-19(18(22)12-17)25-20(13-2-6-15(23)7-3-13)21(26)14-4-8-16(24)9-5-14/h2-12,20,25H,1H3/t20-/m1/s1.
What are the key properties of (2R)-2-(2-bromo-4-methoxyanilino)-1,2-bis(4-fluorophenyl)ethanone?
(2R)-2-(2-bromo-4-methoxyanilino)-1,2-bis(4-fluorophenyl)ethanone has a molecular weight of 432.26 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-bromo-4-methoxyanilino)-1,2-bis(4-fluorophenyl)ethanone is sourced from PubChem (CID 154714356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).