1-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea

C9H17F3N4O2 — CID 113463053

IUPAC1-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCCC(CC)(NC(=O)NCC(F)(F)F)C(N)=NO
InChIInChI=1S/C9H17F3N4O2/c1-3-8(4-2,6(13)16-18)15-7(17)14-5-9(10,11)12/h18H,3-5H2,1-2H3,(H2,13,16)(H2,14,15,17)
InChIKeyYJDPTHCMBDLMCY-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.15
Rot. Bonds5

About 1-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea

1-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 113463053) has the molecular formula C9H17F3N4O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is 1-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID113463053
Molecular FormulaC9H17F3N4O2
Molecular Weight270.25 g/mol
Exact Mass270.13
IUPAC Name1-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCCC(CC)(NC(=O)NCC(F)(F)F)C(N)=NO
InChIInChI=1S/C9H17F3N4O2/c1-3-8(4-2,6(13)16-18)15-7(17)14-5-9(10,11)12/h18H,3-5H2,1-2H3,(H2,13,16)(H2,14,15,17)
InChIKeyYJDPTHCMBDLMCY-UHFFFAOYSA-N
XLogP1.15
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1-Amino-1-hydroxyiminobutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 104858930
1-(1-Amino-1-hydroxyiminopentan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 104858931
1-(1-Amino-1-hydroxyimino-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 104858932
1-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea
CID 104858933
1-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-3-(2,2,2-trifluoroethyl)urea
CID 104858934
1-[1-(N'-hydroxycarbamimidoyl)cyclopentyl]-3-(2,2,2-trifluoroethyl)urea
CID 104858936
1-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]-3-(2,2,2-trifluoroethyl)urea
CID 104858937
1-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-3-(2,2,2-trifluoroethyl)urea
CID 104858938
1-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-3-(2,2,2-trifluoroethyl)urea
CID 104858940
1-(1-Amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 104858965
1-(1-Amino-1-hydroxyimino-2-methylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 113463054
1-(3-Carbamimidoylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea
CID 113463071

Frequently Asked Questions

What is the IUPAC name of 1-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea (CID 113463053) is 1-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea is CCC(CC)(NC(=O)NCC(F)(F)F)C(N)=NO.
What is the InChIKey of 1-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is YJDPTHCMBDLMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N4O2/c1-3-8(4-2,6(13)16-18)15-7(17)14-5-9(10,11)12/h18H,3-5H2,1-2H3,(H2,13,16)(H2,14,15,17).
What are the key properties of 1-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 270.25 g/mol, XLogP of 1.15, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 113463053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).