(2R)-3-methyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]butanoic acid

C17H18F3NO3 — CID 99124828

IUPAC(2R)-3-methyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]butanoic acid
SMILESCC(C)[C@@H](NCc1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)O
InChIInChI=1S/C17H18F3NO3/c1-10(2)15(16(22)23)21-9-13-6-7-14(24-13)11-4-3-5-12(8-11)17(18,19)20/h3-8,10,15,21H,9H2,1-2H3,(H,22,23)/t15-/m1/s1
InChIKeyAOJZIRGOQLSCON-OAHLLOKOSA-N
MW341.33 g/mol
LogP4.16
Rot. Bonds6

About (2R)-3-methyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]butanoic acid

(2R)-3-methyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]butanoic acid (PubChem CID 99124828) has the molecular formula C17H18F3NO3 and a molecular weight of 341.33 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]butanoic acid
PubChem CID99124828
Molecular FormulaC17H18F3NO3
Molecular Weight341.33 g/mol
Exact Mass341.12
IUPAC Name(2R)-3-methyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]butanoic acid
SMILESCC(C)[C@@H](NCc1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)O
InChIInChI=1S/C17H18F3NO3/c1-10(2)15(16(22)23)21-9-13-6-7-14(24-13)11-4-3-5-12(8-11)17(18,19)20/h3-8,10,15,21H,9H2,1-2H3,(H,22,23)/t15-/m1/s1
InChIKeyAOJZIRGOQLSCON-OAHLLOKOSA-N
XLogP4.16
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-3-methyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]butanoic acid with MolForge

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Related Compounds

(2S)-3-methyl-2-[(5-phenylfuran-2-yl)methylamino]butanoic acid
CID 95003392
N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]propan-2-amine;hydrochloride
CID 17156683
2-[methyl-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]propanoic acid
CID 122036729
(2S)-2-[[5-(2,6-difluorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
CID 120510557
3-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]butan-1-amine;hydrochloride
CID 17210670
4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzoic acid
CID 66939291
N-methyl-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-amine
CID 63086320
(2S)-2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
CID 99124959
2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
CID 66528110
(2R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]propanoic acid
CID 95003401
2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
CID 66527400
(2S)-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylbutanoic acid
CID 120510472

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]butanoic acid (CID 99124828) is (2R)-3-methyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]butanoic acid is CC(C)[C@@H](NCc1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]butanoic acid?
The InChIKey is AOJZIRGOQLSCON-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18F3NO3/c1-10(2)15(16(22)23)21-9-13-6-7-14(24-13)11-4-3-5-12(8-11)17(18,19)20/h3-8,10,15,21H,9H2,1-2H3,(H,22,23)/t15-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]butanoic acid?
(2R)-3-methyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]butanoic acid has a molecular weight of 341.33 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]butanoic acid is sourced from PubChem (CID 99124828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).