2-[(2-cyano-3,3,3-trifluoropropyl)-propylamino]acetic acid

C9H13F3N2O2 — CID 103371515

IUPAC2-[(2-cyano-3,3,3-trifluoropropyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)CC(C#N)C(F)(F)F
InChIInChI=1S/C9H13F3N2O2/c1-2-3-14(6-8(15)16)5-7(4-13)9(10,11)12/h7H,2-3,5-6H2,1H3,(H,15,16)
InChIKeyAJNGUBHTLODJNN-UHFFFAOYSA-N
MW238.21 g/mol
LogP1.49
Rot. Bonds6

About 2-[(2-cyano-3,3,3-trifluoropropyl)-propylamino]acetic acid

2-[(2-cyano-3,3,3-trifluoropropyl)-propylamino]acetic acid (PubChem CID 103371515) has the molecular formula C9H13F3N2O2 and a molecular weight of 238.21 g/mol. Its IUPAC name is 2-[(2-cyano-3,3,3-trifluoropropyl)-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-cyano-3,3,3-trifluoropropyl)-propylamino]acetic acid
PubChem CID103371515
Molecular FormulaC9H13F3N2O2
Molecular Weight238.21 g/mol
Exact Mass238.09
IUPAC Name2-[(2-cyano-3,3,3-trifluoropropyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)CC(C#N)C(F)(F)F
InChIInChI=1S/C9H13F3N2O2/c1-2-3-14(6-8(15)16)5-7(4-13)9(10,11)12/h7H,2-3,5-6H2,1H3,(H,15,16)
InChIKeyAJNGUBHTLODJNN-UHFFFAOYSA-N
XLogP1.49
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-cyano-3,3,3-trifluoropropyl)-ethylamino]acetic acid
CID 103371514
2-[(2-cyano-3,3,3-trifluoropropyl)-methylamino]acetic acid
CID 103371484
2-[(2-cyano-3,3,3-trifluoropropyl)-ethylamino]-N-methylacetamide
CID 103367792
2-[(2-amino-2-oxoethyl)-(2-cyano-3,3,3-trifluoropropyl)amino]acetamide
CID 103367872
2-[(2-cyano-3,3,3-trifluoropropyl)-ethylamino]-N-propan-2-ylacetamide
CID 103367802
ethane;2-[ethyl(propyl)amino]acetic acid
CID 143677754
2-[2-(dipropylamino)ethyl-propylamino]acetic acid
CID 155392910
2-[2-cyanoethyl(propyl)amino]acetic acid
CID 62962287
2-[3-methylbutyl(propyl)amino]acetic acid
CID 61008977
2-[propyl-[2-(trifluoromethylsulfanyl)ethyl]amino]acetic acid
CID 116616761
2-[2-(dimethylamino)ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid
CID 107426053
2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367843

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyano-3,3,3-trifluoropropyl)-propylamino]acetic acid?
The IUPAC name of 2-[(2-cyano-3,3,3-trifluoropropyl)-propylamino]acetic acid (CID 103371515) is 2-[(2-cyano-3,3,3-trifluoropropyl)-propylamino]acetic acid.
What is the SMILES notation for 2-[(2-cyano-3,3,3-trifluoropropyl)-propylamino]acetic acid?
The canonical SMILES for 2-[(2-cyano-3,3,3-trifluoropropyl)-propylamino]acetic acid is CCCN(CC(=O)O)CC(C#N)C(F)(F)F.
What is the InChIKey of 2-[(2-cyano-3,3,3-trifluoropropyl)-propylamino]acetic acid?
The InChIKey is AJNGUBHTLODJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O2/c1-2-3-14(6-8(15)16)5-7(4-13)9(10,11)12/h7H,2-3,5-6H2,1H3,(H,15,16).
What are the key properties of 2-[(2-cyano-3,3,3-trifluoropropyl)-propylamino]acetic acid?
2-[(2-cyano-3,3,3-trifluoropropyl)-propylamino]acetic acid has a molecular weight of 238.21 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyano-3,3,3-trifluoropropyl)-propylamino]acetic acid is sourced from PubChem (CID 103371515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).