(2R)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]butanoic acid

C16H22F3NO2 — CID 122124293

IUPAC(2R)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]butanoic acid
SMILESCC(C)[C@@H](NCCCCc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C16H22F3NO2/c1-11(2)14(15(21)22)20-9-4-3-6-12-7-5-8-13(10-12)16(17,18)19/h5,7-8,10-11,14,20H,3-4,6,9H2,1-2H3,(H,21,22)/t14-/m1/s1
InChIKeyNHSIHJBCZZODCC-CQSZACIVSA-N
MW317.35 g/mol
LogP3.73
Rot. Bonds8

About (2R)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]butanoic acid

(2R)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]butanoic acid (PubChem CID 122124293) has the molecular formula C16H22F3NO2 and a molecular weight of 317.35 g/mol. Its IUPAC name is (2R)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]butanoic acid
PubChem CID122124293
Molecular FormulaC16H22F3NO2
Molecular Weight317.35 g/mol
Exact Mass317.16
IUPAC Name(2R)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]butanoic acid
SMILESCC(C)[C@@H](NCCCCc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C16H22F3NO2/c1-11(2)14(15(21)22)20-9-4-3-6-12-7-5-8-13(10-12)16(17,18)19/h5,7-8,10-11,14,20H,3-4,6,9H2,1-2H3,(H,21,22)/t14-/m1/s1
InChIKeyNHSIHJBCZZODCC-CQSZACIVSA-N
XLogP3.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-phenyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]acetic acid
CID 122038559
3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 43238852
3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 18755618
(2S)-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylbutanoic acid
CID 120510472
(2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid
CID 93056728
(2S)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]hexanoic acid
CID 122044784
2-methylidene-6-[3-(trifluoromethyl)phenyl]hexanoic acid
CID 142067095
(2R)-3-methyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]butanoic acid
CID 99124828
(2S)-2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
CID 70500671
1-[4-(2-sulfosulfanylethylamino)butyl]-3-(trifluoromethyl)benzene
CID 154347902
acetic acid;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol
CID 23622748
(2S)-2-(3-anilinopropylamino)-3-methylbutanoic acid
CID 54213846

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]butanoic acid (CID 122124293) is (2R)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]butanoic acid is CC(C)[C@@H](NCCCCc1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]butanoic acid?
The InChIKey is NHSIHJBCZZODCC-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22F3NO2/c1-11(2)14(15(21)22)20-9-4-3-6-12-7-5-8-13(10-12)16(17,18)19/h5,7-8,10-11,14,20H,3-4,6,9H2,1-2H3,(H,21,22)/t14-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]butanoic acid?
(2R)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]butanoic acid has a molecular weight of 317.35 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]butanoic acid is sourced from PubChem (CID 122124293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).