1-(3-carbamimidoylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea

C9H17F3N4O — CID 113463071

IUPAC1-(3-carbamimidoylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea
SMILES[H]/N=C(\N)C(CC)(CC)NC(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N4O/c1-3-8(4-2,6(13)14)16-7(17)15-5-9(10,11)12/h3-5H2,1-2H3,(H3,13,14)(H2,15,16,17)
InChIKeyAFFSVJSDJWNIEV-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.34
Rot. Bonds5

About 1-(3-carbamimidoylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea

1-(3-carbamimidoylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 113463071) has the molecular formula C9H17F3N4O and a molecular weight of 254.26 g/mol. Its IUPAC name is 1-(3-carbamimidoylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(3-carbamimidoylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID113463071
Molecular FormulaC9H17F3N4O
Molecular Weight254.26 g/mol
Exact Mass254.14
IUPAC Name1-(3-carbamimidoylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea
SMILES[H]/N=C(\N)C(CC)(CC)NC(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N4O/c1-3-8(4-2,6(13)14)16-7(17)15-5-9(10,11)12/h3-5H2,1-2H3,(H3,13,14)(H2,15,16,17)
InChIKeyAFFSVJSDJWNIEV-UHFFFAOYSA-N
XLogP1.34
TPSA91.00 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-carbamimidoylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(3-carbamimidoylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea (CID 113463071) is 1-(3-carbamimidoylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(3-carbamimidoylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(3-carbamimidoylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea is [H]/N=C(\N)C(CC)(CC)NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(3-carbamimidoylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is AFFSVJSDJWNIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N4O/c1-3-8(4-2,6(13)14)16-7(17)15-5-9(10,11)12/h3-5H2,1-2H3,(H3,13,14)(H2,15,16,17).
What are the key properties of 1-(3-carbamimidoylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(3-carbamimidoylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 254.26 g/mol, XLogP of 1.34, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamimidoylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 113463071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).