2-[2-[(2,2,2-trifluoroacetyl)amino]butanoylamino]ethylcarbamic acid

C9H14F3N3O4 — CID 87319478

IUPAC2-[2-[(2,2,2-trifluoroacetyl)amino]butanoylamino]ethylcarbamic acid
SMILESCCC(NC(=O)C(F)(F)F)C(=O)NCCNC(=O)O
InChIInChI=1S/C9H14F3N3O4/c1-2-5(15-7(17)9(10,11)12)6(16)13-3-4-14-8(18)19/h5,14H,2-4H2,1H3,(H,13,16)(H,15,17)(H,18,19)
InChIKeyPHBATXBMWKGSHA-UHFFFAOYSA-N
MW285.22 g/mol
LogP-0.17
Rot. Bonds6

About 2-[2-[(2,2,2-trifluoroacetyl)amino]butanoylamino]ethylcarbamic acid

2-[2-[(2,2,2-trifluoroacetyl)amino]butanoylamino]ethylcarbamic acid (PubChem CID 87319478) has the molecular formula C9H14F3N3O4 and a molecular weight of 285.22 g/mol. Its IUPAC name is 2-[2-[(2,2,2-trifluoroacetyl)amino]butanoylamino]ethylcarbamic acid.

Molecular Properties

Compound Name2-[2-[(2,2,2-trifluoroacetyl)amino]butanoylamino]ethylcarbamic acid
PubChem CID87319478
Molecular FormulaC9H14F3N3O4
Molecular Weight285.22 g/mol
Exact Mass285.09
IUPAC Name2-[2-[(2,2,2-trifluoroacetyl)amino]butanoylamino]ethylcarbamic acid
SMILESCCC(NC(=O)C(F)(F)F)C(=O)NCCNC(=O)O
InChIInChI=1S/C9H14F3N3O4/c1-2-5(15-7(17)9(10,11)12)6(16)13-3-4-14-8(18)19/h5,14H,2-4H2,1H3,(H,13,16)(H,15,17)(H,18,19)
InChIKeyPHBATXBMWKGSHA-UHFFFAOYSA-N
XLogP-0.17
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,2,2-trifluoroacetyl)amino]butanoylamino]ethylcarbamic acid?
The IUPAC name of 2-[2-[(2,2,2-trifluoroacetyl)amino]butanoylamino]ethylcarbamic acid (CID 87319478) is 2-[2-[(2,2,2-trifluoroacetyl)amino]butanoylamino]ethylcarbamic acid.
What is the SMILES notation for 2-[2-[(2,2,2-trifluoroacetyl)amino]butanoylamino]ethylcarbamic acid?
The canonical SMILES for 2-[2-[(2,2,2-trifluoroacetyl)amino]butanoylamino]ethylcarbamic acid is CCC(NC(=O)C(F)(F)F)C(=O)NCCNC(=O)O.
What is the InChIKey of 2-[2-[(2,2,2-trifluoroacetyl)amino]butanoylamino]ethylcarbamic acid?
The InChIKey is PHBATXBMWKGSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O4/c1-2-5(15-7(17)9(10,11)12)6(16)13-3-4-14-8(18)19/h5,14H,2-4H2,1H3,(H,13,16)(H,15,17)(H,18,19).
What are the key properties of 2-[2-[(2,2,2-trifluoroacetyl)amino]butanoylamino]ethylcarbamic acid?
2-[2-[(2,2,2-trifluoroacetyl)amino]butanoylamino]ethylcarbamic acid has a molecular weight of 285.22 g/mol, XLogP of -0.17, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,2,2-trifluoroacetyl)amino]butanoylamino]ethylcarbamic acid is sourced from PubChem (CID 87319478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).