3-[(2-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid

C12H13ClF3NO2 — CID 63074913

IUPAC3-[(2-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid
SMILESCN(Cc1ccccc1Cl)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C12H13ClF3NO2/c1-17(7-8-4-2-3-5-9(8)13)10(6-11(18)19)12(14,15)16/h2-5,10H,6-7H2,1H3,(H,18,19)
InChIKeyMLJPLPAEKMUPBA-UHFFFAOYSA-N
MW295.69 g/mol
LogP3.18
Rot. Bonds5

About 3-[(2-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid

3-[(2-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid (PubChem CID 63074913) has the molecular formula C12H13ClF3NO2 and a molecular weight of 295.69 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid
PubChem CID63074913
Molecular FormulaC12H13ClF3NO2
Molecular Weight295.69 g/mol
Exact Mass295.06
IUPAC Name3-[(2-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid
SMILESCN(Cc1ccccc1Cl)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C12H13ClF3NO2/c1-17(7-8-4-2-3-5-9(8)13)10(6-11(18)19)12(14,15)16/h2-5,10H,6-7H2,1H3,(H,18,19)
InChIKeyMLJPLPAEKMUPBA-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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Related Compounds

4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid
CID 82777064
2-[(2-chlorophenyl)methyl-methylamino]-N-(1-phenylethyl)propanamide
CID 46801717
2-[(2-chlorophenyl)methyl-methylamino]-2-phenylacetic acid
CID 61416812
2-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]phenyl]acetic acid
CID 115462653
(2S)-2-[(2-chlorophenyl)methyl-methylamino]propanamide
CID 8541703
2-[(2-chlorophenyl)methyl-methylamino]-2-phenylacetamide
CID 46678627
N-[(2-chlorophenyl)methyl]-2,2,3,3-tetrafluoro-N-methylpropanamide
CID 103732007
(2S)-2-[(2-chlorophenyl)methyl-methylamino]-4-methylpentanoic acid
CID 70067547
3-[(2-chlorophenyl)methyl-methylamino]-3-phenylpropanethioamide
CID 62779797
N-[(2-chlorophenyl)methyl]-N,2-dimethylpropanamide;ethane
CID 143072453
3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid
CID 11207203
1-[(2-chlorophenyl)methyl]-1-methylurea
CID 60703173

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[(2-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid (CID 63074913) is 3-[(2-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[(2-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid is CN(Cc1ccccc1Cl)C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 3-[(2-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid?
The InChIKey is MLJPLPAEKMUPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO2/c1-17(7-8-4-2-3-5-9(8)13)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-[(2-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid?
3-[(2-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-[(2-chlorophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 63074913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).