2-[[2-cyanopropyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C11H16F3N3O3 — CID 79265975

IUPAC2-[[2-cyanopropyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCN(CC(C)C#N)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H16F3N3O3/c1-3-16(5-8(2)4-15)10(20)17(6-9(18)19)7-11(12,13)14/h8H,3,5-7H2,1-2H3,(H,18,19)
InChIKeyJLTMXBCAYBDHPQ-UHFFFAOYSA-N
MW295.26 g/mol
LogP1.54
Rot. Bonds6

About 2-[[2-cyanopropyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[2-cyanopropyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79265975) has the molecular formula C11H16F3N3O3 and a molecular weight of 295.26 g/mol. Its IUPAC name is 2-[[2-cyanopropyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-cyanopropyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79265975
Molecular FormulaC11H16F3N3O3
Molecular Weight295.26 g/mol
Exact Mass295.11
IUPAC Name2-[[2-cyanopropyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCN(CC(C)C#N)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H16F3N3O3/c1-3-16(5-8(2)4-15)10(20)17(6-9(18)19)7-11(12,13)14/h8H,3,5-7H2,1-2H3,(H,18,19)
InChIKeyJLTMXBCAYBDHPQ-UHFFFAOYSA-N
XLogP1.54
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[Propan-2-yl-[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid
CID 55009471
2-[Ethyl-[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid
CID 55009519
2-[Butan-2-yl-[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid
CID 55009900
2-[Propan-2-yl-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid
CID 55009907
2-[Methyl-[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid
CID 55010000
2-[Cyclopropylmethyl-[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid
CID 55010135
2-[[Methyl(2,2,2-trifluoroethyl)carbamoyl]-propylamino]acetic acid
CID 55135906
2-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]-(2-methylpropyl)amino]acetic acid
CID 55147446
2-[Cyclopropylmethyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid
CID 60890840
2-[Butan-2-yl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid
CID 61204017
2-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]-propylamino]acetic acid
CID 61606727
2-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]-propan-2-ylamino]acetic acid
CID 61606969

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyanopropyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[2-cyanopropyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79265975) is 2-[[2-cyanopropyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-cyanopropyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-cyanopropyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is CCN(CC(C)C#N)C(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[[2-cyanopropyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is JLTMXBCAYBDHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O3/c1-3-16(5-8(2)4-15)10(20)17(6-9(18)19)7-11(12,13)14/h8H,3,5-7H2,1-2H3,(H,18,19).
What are the key properties of 2-[[2-cyanopropyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[2-cyanopropyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 295.26 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyanopropyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79265975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).