methyl (2S)-2-[[1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoate

C15H18BrF4NO2 — CID 156807081

IUPACmethyl (2S)-2-[[1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(c1ccc(Br)c(F)c1)C(F)(F)F
InChIInChI=1S/C15H18BrF4NO2/c1-8(2)6-12(14(22)23-3)21-13(15(18,19)20)9-4-5-10(16)11(17)7-9/h4-5,7-8,12-13,21H,6H2,1-3H3/t12-,13?/m0/s1
InChIKeyWUUWXHAVXDODMJ-UEWDXFNNSA-N
MW400.21 g/mol
LogP4.37
Rot. Bonds6

About methyl (2S)-2-[[1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoate

methyl (2S)-2-[[1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoate (PubChem CID 156807081) has the molecular formula C15H18BrF4NO2 and a molecular weight of 400.21 g/mol. Its IUPAC name is methyl (2S)-2-[[1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoate
PubChem CID156807081
Molecular FormulaC15H18BrF4NO2
Molecular Weight400.21 g/mol
Exact Mass399.05
IUPAC Namemethyl (2S)-2-[[1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(c1ccc(Br)c(F)c1)C(F)(F)F
InChIInChI=1S/C15H18BrF4NO2/c1-8(2)6-12(14(22)23-3)21-13(15(18,19)20)9-4-5-10(16)11(17)7-9/h4-5,7-8,12-13,21H,6H2,1-3H3/t12-,13?/m0/s1
InChIKeyWUUWXHAVXDODMJ-UEWDXFNNSA-N
XLogP4.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.21
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(2-hydroxyphenyl)phenyl]ethyl]amino]pentanoate
CID 166677304
methyl 2-[[1-[4-[5-cyano-2-(methoxymethoxy)phenyl]-3-fluorophenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanoate
CID 166677415
methyl (2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(2-fluoro-5-methylsulfonylphenyl)-3-(methoxymethoxy)phenyl]ethyl]amino]pentanoate
CID 156807206
methyl 2-(4-bromo-3-fluorophenyl)-2-(butan-2-ylamino)acetate
CID 81436887
methyl 2-(4-bromo-3-fluorophenyl)-2-(methylamino)acetate
CID 81437181
2-[[1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N,N',4-trimethylpentanehydrazide
CID 170695231
4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoic acid
CID 76540409
2-amino-1-(4-bromo-3-fluorophenyl)-4-methylpentan-1-ol
CID 81437103
methyl (3S)-3-amino-3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoate
CID 171246949
(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxyphenyl]ethyl]amino]pentanoic acid
CID 156807250
methyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate
CID 70280656
methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(1-methylpiperidin-4-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate
CID 156807056

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoate (CID 156807081) is methyl (2S)-2-[[1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(c1ccc(Br)c(F)c1)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-[[1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoate?
The InChIKey is WUUWXHAVXDODMJ-UEWDXFNNSA-N. The full InChI is InChI=1S/C15H18BrF4NO2/c1-8(2)6-12(14(22)23-3)21-13(15(18,19)20)9-4-5-10(16)11(17)7-9/h4-5,7-8,12-13,21H,6H2,1-3H3/t12-,13?/m0/s1.
What are the key properties of methyl (2S)-2-[[1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoate has a molecular weight of 400.21 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoate is sourced from PubChem (CID 156807081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).