2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3,3,3-trifluoropropanoic acid

C12H13ClF3NO2 — CID 103257205

IUPAC2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3,3,3-trifluoropropanoic acid
SMILESC[C@@H](NCC(C(=O)O)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClF3NO2/c1-7(8-2-4-9(13)5-3-8)17-6-10(11(18)19)12(14,15)16/h2-5,7,10,17H,6H2,1H3,(H,18,19)/t7-,10?/m1/s1
InChIKeyBQUBEKQOKZAOCC-PVSHWOEXSA-N
MW295.69 g/mol
LogP3.25
Rot. Bonds5

About 2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3,3,3-trifluoropropanoic acid

2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103257205) has the molecular formula C12H13ClF3NO2 and a molecular weight of 295.69 g/mol. Its IUPAC name is 2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103257205
Molecular FormulaC12H13ClF3NO2
Molecular Weight295.69 g/mol
Exact Mass295.06
IUPAC Name2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3,3,3-trifluoropropanoic acid
SMILESC[C@@H](NCC(C(=O)O)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClF3NO2/c1-7(8-2-4-9(13)5-3-8)17-6-10(11(18)19)12(14,15)16/h2-5,7,10,17H,6H2,1H3,(H,18,19)/t7-,10?/m1/s1
InChIKeyBQUBEKQOKZAOCC-PVSHWOEXSA-N
XLogP3.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,3-trifluoro-2-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]propanoic acid
CID 103258965
2-[[1-(4-chlorophenyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369814
3-[1-(4-chlorophenyl)ethylamino]-1,1,1-trifluoropropan-2-ol
CID 63902301
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetic acid
CID 81354147
methyl 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate
CID 81354159
methyl 3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate
CID 81351963
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propanoic acid
CID 81352269
1-(4-chlorophenyl)-2-[[(1R)-1-phenylethyl]amino]ethanol
CID 78953095
2-[1-(4-chlorophenyl)ethylamino]-1-(4-fluorophenyl)ethanol
CID 60714730
1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 81353301
3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoic acid
CID 81359638
2-[1-(4-chlorophenyl)ethylamino]-N-methylacetamide
CID 43214679

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3,3,3-trifluoropropanoic acid (CID 103257205) is 2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3,3,3-trifluoropropanoic acid is C[C@@H](NCC(C(=O)O)C(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is BQUBEKQOKZAOCC-PVSHWOEXSA-N. The full InChI is InChI=1S/C12H13ClF3NO2/c1-7(8-2-4-9(13)5-3-8)17-6-10(11(18)19)12(14,15)16/h2-5,7,10,17H,6H2,1H3,(H,18,19)/t7-,10?/m1/s1.
What are the key properties of 2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3,3,3-trifluoropropanoic acid?
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 295.69 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103257205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).