methyl 3-bromo-4-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoate

C18H17BrF3NO3 — CID 122439490

IUPACmethyl 3-bromo-4-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(CO)c2ccccc2C(F)(F)F)c(Br)c1
InChIInChI=1S/C18H17BrF3NO3/c1-26-17(25)11-6-7-12(15(19)8-11)9-23-16(10-24)13-4-2-3-5-14(13)18(20,21)22/h2-8,16,23-24H,9-10H2,1H3
InChIKeyXKGCLDWLJWGQKE-UHFFFAOYSA-N
MW432.24 g/mol
LogP4.08
Rot. Bonds6

About methyl 3-bromo-4-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoate

methyl 3-bromo-4-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoate (PubChem CID 122439490) has the molecular formula C18H17BrF3NO3 and a molecular weight of 432.24 g/mol. Its IUPAC name is methyl 3-bromo-4-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoate
PubChem CID122439490
Molecular FormulaC18H17BrF3NO3
Molecular Weight432.24 g/mol
Exact Mass431.03
IUPAC Namemethyl 3-bromo-4-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(CO)c2ccccc2C(F)(F)F)c(Br)c1
InChIInChI=1S/C18H17BrF3NO3/c1-26-17(25)11-6-7-12(15(19)8-11)9-23-16(10-24)13-4-2-3-5-14(13)18(20,21)22/h2-8,16,23-24H,9-10H2,1H3
InChIKeyXKGCLDWLJWGQKE-UHFFFAOYSA-N
XLogP4.08
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.24
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-bromo-4-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 3-bromo-4-[[[2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate
CID 166798397
methyl 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate;sulfane
CID 159401826
methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate
CID 122467504
methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate
CID 102766395
3-bromo-4-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoic acid
CID 122437638
3-bromo-4-[[[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid
CID 122437712
methyl 3-bromo-4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]benzoate
CID 102766785
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate
CID 102766410
methyl 3-bromo-4-[[1-(diethylamino)propan-2-ylamino]methyl]benzoate
CID 102766625
methyl 3-bromo-4-[(1-pyridin-2-ylethylamino)methyl]benzoate
CID 102766516
methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-3-bromobenzoate
CID 106344845

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoate (CID 122439490) is methyl 3-bromo-4-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(CO)c2ccccc2C(F)(F)F)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoate?
The InChIKey is XKGCLDWLJWGQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF3NO3/c1-26-17(25)11-6-7-12(15(19)8-11)9-23-16(10-24)13-4-2-3-5-14(13)18(20,21)22/h2-8,16,23-24H,9-10H2,1H3.
What are the key properties of methyl 3-bromo-4-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoate?
methyl 3-bromo-4-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoate has a molecular weight of 432.24 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoate is sourced from PubChem (CID 122439490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).