3-[(3-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid

C12H13ClF3NO2 — CID 55147279

IUPAC3-[(3-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid
SMILESCN(Cc1cccc(Cl)c1)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C12H13ClF3NO2/c1-17(7-8-3-2-4-9(13)5-8)10(6-11(18)19)12(14,15)16/h2-5,10H,6-7H2,1H3,(H,18,19)
InChIKeyMHRITXNAWJOKIP-UHFFFAOYSA-N
MW295.69 g/mol
LogP3.18
Rot. Bonds5

About 3-[(3-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid

3-[(3-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid (PubChem CID 55147279) has the molecular formula C12H13ClF3NO2 and a molecular weight of 295.69 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid
PubChem CID55147279
Molecular FormulaC12H13ClF3NO2
Molecular Weight295.69 g/mol
Exact Mass295.06
IUPAC Name3-[(3-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid
SMILESCN(Cc1cccc(Cl)c1)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C12H13ClF3NO2/c1-17(7-8-3-2-4-9(13)5-8)10(6-11(18)19)12(14,15)16/h2-5,10H,6-7H2,1H3,(H,18,19)
InChIKeyMHRITXNAWJOKIP-UHFFFAOYSA-N
XLogP3.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[(3-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid (CID 55147279) is 3-[(3-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[(3-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid is CN(Cc1cccc(Cl)c1)C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 3-[(3-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid?
The InChIKey is MHRITXNAWJOKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO2/c1-17(7-8-3-2-4-9(13)5-8)10(6-11(18)19)12(14,15)16/h2-5,10H,6-7H2,1H3,(H,18,19).
What are the key properties of 3-[(3-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid?
3-[(3-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid has a molecular weight of 295.69 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 55147279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).