2-amino-2-[5-chloro-2-(4,4,4-trifluorobutyl)phenyl]-3-oxo-3-phenylpropanoic acid

C19H17ClF3NO3 — CID 160892035

IUPAC2-amino-2-[5-chloro-2-(4,4,4-trifluorobutyl)phenyl]-3-oxo-3-phenylpropanoic acid
SMILESNC(C(=O)O)(C(=O)c1ccccc1)c1cc(Cl)ccc1CCCC(F)(F)F
InChIInChI=1S/C19H17ClF3NO3/c20-14-9-8-12(7-4-10-18(21,22)23)15(11-14)19(24,17(26)27)16(25)13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,24H2,(H,26,27)
InChIKeySOJZZTUZJZPOBS-UHFFFAOYSA-N
MW399.80 g/mol
LogP4.35
Rot. Bonds7

About 2-amino-2-[5-chloro-2-(4,4,4-trifluorobutyl)phenyl]-3-oxo-3-phenylpropanoic acid

2-amino-2-[5-chloro-2-(4,4,4-trifluorobutyl)phenyl]-3-oxo-3-phenylpropanoic acid (PubChem CID 160892035) has the molecular formula C19H17ClF3NO3 and a molecular weight of 399.80 g/mol. Its IUPAC name is 2-amino-2-[5-chloro-2-(4,4,4-trifluorobutyl)phenyl]-3-oxo-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-amino-2-[5-chloro-2-(4,4,4-trifluorobutyl)phenyl]-3-oxo-3-phenylpropanoic acid
PubChem CID160892035
Molecular FormulaC19H17ClF3NO3
Molecular Weight399.80 g/mol
Exact Mass399.08
IUPAC Name2-amino-2-[5-chloro-2-(4,4,4-trifluorobutyl)phenyl]-3-oxo-3-phenylpropanoic acid
SMILESNC(C(=O)O)(C(=O)c1ccccc1)c1cc(Cl)ccc1CCCC(F)(F)F
InChIInChI=1S/C19H17ClF3NO3/c20-14-9-8-12(7-4-10-18(21,22)23)15(11-14)19(24,17(26)27)16(25)13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,24H2,(H,26,27)
InChIKeySOJZZTUZJZPOBS-UHFFFAOYSA-N
XLogP4.35
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[4-chloro-2-(trifluoromethyl)phenyl]butanoic acid
CID 117108466
2-amino-3-(4-chlorophenyl)-3-oxo-2-phenylpropanoic acid
CID 69400061
3-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid
CID 162738006
2-[2-(2-amino-2-oxoethyl)-5-chlorophenyl]-2,2-difluoroacetic acid
CID 57020731
2-(2-benzoyl-5-chlorophenyl)-2,2-difluoroacetic acid
CID 57078836
2,2-difluoro-1,5-diphenylpentan-1-one
CID 176909936
2-benzamido-2-[2-(4,4,4-trifluorobutyl)phenyl]acetic acid
CID 155933877
2-(3-chlorophenyl)-2,2-difluoro-1-phenylethanone
CID 167455502
N-[4-chloro-2-(trifluoromethyl)phenyl]benzamide
CID 801878
1-(4-chloro-2-fluorophenyl)-5,5,5-trifluoropentan-1-one
CID 115515852
2-(4-chloro-2-fluorophenyl)acetic acid
CID 2757563
2-benzamido-2-[5-methoxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid
CID 155933878

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[5-chloro-2-(4,4,4-trifluorobutyl)phenyl]-3-oxo-3-phenylpropanoic acid?
The IUPAC name of 2-amino-2-[5-chloro-2-(4,4,4-trifluorobutyl)phenyl]-3-oxo-3-phenylpropanoic acid (CID 160892035) is 2-amino-2-[5-chloro-2-(4,4,4-trifluorobutyl)phenyl]-3-oxo-3-phenylpropanoic acid.
What is the SMILES notation for 2-amino-2-[5-chloro-2-(4,4,4-trifluorobutyl)phenyl]-3-oxo-3-phenylpropanoic acid?
The canonical SMILES for 2-amino-2-[5-chloro-2-(4,4,4-trifluorobutyl)phenyl]-3-oxo-3-phenylpropanoic acid is NC(C(=O)O)(C(=O)c1ccccc1)c1cc(Cl)ccc1CCCC(F)(F)F.
What is the InChIKey of 2-amino-2-[5-chloro-2-(4,4,4-trifluorobutyl)phenyl]-3-oxo-3-phenylpropanoic acid?
The InChIKey is SOJZZTUZJZPOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO3/c20-14-9-8-12(7-4-10-18(21,22)23)15(11-14)19(24,17(26)27)16(25)13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,24H2,(H,26,27).
What are the key properties of 2-amino-2-[5-chloro-2-(4,4,4-trifluorobutyl)phenyl]-3-oxo-3-phenylpropanoic acid?
2-amino-2-[5-chloro-2-(4,4,4-trifluorobutyl)phenyl]-3-oxo-3-phenylpropanoic acid has a molecular weight of 399.80 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[5-chloro-2-(4,4,4-trifluorobutyl)phenyl]-3-oxo-3-phenylpropanoic acid is sourced from PubChem (CID 160892035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).