4-amino-4-(2,3,6-trifluorophenyl)butanoic acid

C10H10F3NO2 — CID 117337374

IUPAC4-amino-4-(2,3,6-trifluorophenyl)butanoic acid
SMILESNC(CCC(=O)O)c1c(F)ccc(F)c1F
InChIInChI=1S/C10H10F3NO2/c11-5-1-2-6(12)10(13)9(5)7(14)3-4-8(15)16/h1-2,7H,3-4,14H2,(H,15,16)
InChIKeyKDISNYNFVOTIGV-UHFFFAOYSA-N
MW233.19 g/mol
LogP1.97
Rot. Bonds4

About 4-amino-4-(2,3,6-trifluorophenyl)butanoic acid

4-amino-4-(2,3,6-trifluorophenyl)butanoic acid (PubChem CID 117337374) has the molecular formula C10H10F3NO2 and a molecular weight of 233.19 g/mol. Its IUPAC name is 4-amino-4-(2,3,6-trifluorophenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(2,3,6-trifluorophenyl)butanoic acid
PubChem CID117337374
Molecular FormulaC10H10F3NO2
Molecular Weight233.19 g/mol
Exact Mass233.07
IUPAC Name4-amino-4-(2,3,6-trifluorophenyl)butanoic acid
SMILESNC(CCC(=O)O)c1c(F)ccc(F)c1F
InChIInChI=1S/C10H10F3NO2/c11-5-1-2-6(12)10(13)9(5)7(14)3-4-8(15)16/h1-2,7H,3-4,14H2,(H,15,16)
InChIKeyKDISNYNFVOTIGV-UHFFFAOYSA-N
XLogP1.97
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-4-(3-ethyl-2,6-difluorophenyl)butanoic acid
CID 117359447
4-amino-4-(2,6-difluoro-3-methylsulfonylphenyl)butanoic acid
CID 117473204
(3R)-3-amino-3-(2,3,6-trifluorophenyl)propanoic acid;hydrochloride
CID 162344590
4-amino-4-(2-fluoro-6-hydroxy-3-methylphenyl)butanoic acid
CID 84691028
4-amino-4-(6-fluoro-2,3-dihydro-1-benzofuran-7-yl)butanoic acid
CID 117350314
4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid
CID 117364223
4-amino-4-(6-bromo-2-fluoro-3-methylphenyl)butanoic acid
CID 117468254
4-amino-4-(3-chloro-2-fluoro-6-hydroxyphenyl)butanoic acid
CID 84706252
(1R)-1-(2,3,6-trifluorophenyl)pentane-1,5-diamine
CID 171205092
4-amino-4-(2,3-difluoro-6-hydroxy-5-methoxyphenyl)butanoic acid
CID 117406577
methyl (3S)-3-amino-3-(2,3,6-trifluorophenyl)propanoate
CID 171241363
3-amino-3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 117449262

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2,3,6-trifluorophenyl)butanoic acid?
The IUPAC name of 4-amino-4-(2,3,6-trifluorophenyl)butanoic acid (CID 117337374) is 4-amino-4-(2,3,6-trifluorophenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(2,3,6-trifluorophenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(2,3,6-trifluorophenyl)butanoic acid is NC(CCC(=O)O)c1c(F)ccc(F)c1F.
What is the InChIKey of 4-amino-4-(2,3,6-trifluorophenyl)butanoic acid?
The InChIKey is KDISNYNFVOTIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2/c11-5-1-2-6(12)10(13)9(5)7(14)3-4-8(15)16/h1-2,7H,3-4,14H2,(H,15,16).
What are the key properties of 4-amino-4-(2,3,6-trifluorophenyl)butanoic acid?
4-amino-4-(2,3,6-trifluorophenyl)butanoic acid has a molecular weight of 233.19 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2,3,6-trifluorophenyl)butanoic acid is sourced from PubChem (CID 117337374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).