(2S)-2-phenyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]acetic acid

C19H20F3NO2 — CID 122038559

IUPAC(2S)-2-phenyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]acetic acid
SMILESO=C(O)[C@@H](NCCCCc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C19H20F3NO2/c20-19(21,22)16-11-6-8-14(13-16)7-4-5-12-23-17(18(24)25)15-9-2-1-3-10-15/h1-3,6,8-11,13,17,23H,4-5,7,12H2,(H,24,25)/t17-/m0/s1
InChIKeyCCVLKJFAOKWNMF-KRWDZBQOSA-N
MW351.37 g/mol
LogP4.44
Rot. Bonds8

About (2S)-2-phenyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]acetic acid

(2S)-2-phenyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]acetic acid (PubChem CID 122038559) has the molecular formula C19H20F3NO2 and a molecular weight of 351.37 g/mol. Its IUPAC name is (2S)-2-phenyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]acetic acid.

Molecular Properties

Compound Name(2S)-2-phenyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]acetic acid
PubChem CID122038559
Molecular FormulaC19H20F3NO2
Molecular Weight351.37 g/mol
Exact Mass351.14
IUPAC Name(2S)-2-phenyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]acetic acid
SMILESO=C(O)[C@@H](NCCCCc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C19H20F3NO2/c20-19(21,22)16-11-6-8-14(13-16)7-4-5-12-23-17(18(24)25)15-9-2-1-3-10-15/h1-3,6,8-11,13,17,23H,4-5,7,12H2,(H,24,25)/t17-/m0/s1
InChIKeyCCVLKJFAOKWNMF-KRWDZBQOSA-N
XLogP4.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 54.44
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

(2R)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]butanoic acid
CID 122124293
2-[5-[[carboxy(phenyl)methyl]amino]pentylamino]-2-phenylacetic acid;hydrobromide
CID 54603034
2-(2-methoxyethylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 62541567
2-phenyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 65431890
3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 18755618
(2R)-2-(pentylamino)-2-phenylacetic acid
CID 94357515
1-(4-bromo-4-phenylbutyl)-3-(trifluoromethyl)benzene
CID 64506557
2-(3-fluorophenyl)-2-(2-phenylethylamino)acetic acid
CID 84746879
2-methylidene-6-[3-(trifluoromethyl)phenyl]hexanoic acid
CID 142067095
N-(4-phenylbutyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 4583432
1-[4-(2-sulfosulfanylethylamino)butyl]-3-(trifluoromethyl)benzene
CID 154347902
2-(2-fluoroethylamino)-2-phenylacetic acid
CID 80695440

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]acetic acid?
The IUPAC name of (2S)-2-phenyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]acetic acid (CID 122038559) is (2S)-2-phenyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]acetic acid.
What is the SMILES notation for (2S)-2-phenyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]acetic acid?
The canonical SMILES for (2S)-2-phenyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]acetic acid is O=C(O)[C@@H](NCCCCc1cccc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of (2S)-2-phenyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]acetic acid?
The InChIKey is CCVLKJFAOKWNMF-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20F3NO2/c20-19(21,22)16-11-6-8-14(13-16)7-4-5-12-23-17(18(24)25)15-9-2-1-3-10-15/h1-3,6,8-11,13,17,23H,4-5,7,12H2,(H,24,25)/t17-/m0/s1.
What are the key properties of (2S)-2-phenyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]acetic acid?
(2S)-2-phenyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]acetic acid has a molecular weight of 351.37 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]acetic acid is sourced from PubChem (CID 122038559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).