1-(1-fluoroethyl)-1-pentylurea

C8H17FN2O — CID 87748875

IUPAC1-(1-fluoroethyl)-1-pentylurea
SMILESCCCCCN(C(N)=O)C(C)F
InChIInChI=1S/C8H17FN2O/c1-3-4-5-6-11(7(2)9)8(10)12/h7H,3-6H2,1-2H3,(H2,10,12)
InChIKeyDSCSFYUUFVMJCX-UHFFFAOYSA-N
MW176.24 g/mol
LogP1.87
Rot. Bonds5

About 1-(1-fluoroethyl)-1-pentylurea

1-(1-fluoroethyl)-1-pentylurea (PubChem CID 87748875) has the molecular formula C8H17FN2O and a molecular weight of 176.24 g/mol. Its IUPAC name is 1-(1-fluoroethyl)-1-pentylurea.

Molecular Properties

Compound Name1-(1-fluoroethyl)-1-pentylurea
PubChem CID87748875
Molecular FormulaC8H17FN2O
Molecular Weight176.24 g/mol
Exact Mass176.13
IUPAC Name1-(1-fluoroethyl)-1-pentylurea
SMILESCCCCCN(C(N)=O)C(C)F
InChIInChI=1S/C8H17FN2O/c1-3-4-5-6-11(7(2)9)8(10)12/h7H,3-6H2,1-2H3,(H2,10,12)
InChIKeyDSCSFYUUFVMJCX-UHFFFAOYSA-N
XLogP1.87
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-fluoroethyl)-1-pentylurea?
The IUPAC name of 1-(1-fluoroethyl)-1-pentylurea (CID 87748875) is 1-(1-fluoroethyl)-1-pentylurea.
What is the SMILES notation for 1-(1-fluoroethyl)-1-pentylurea?
The canonical SMILES for 1-(1-fluoroethyl)-1-pentylurea is CCCCCN(C(N)=O)C(C)F.
What is the InChIKey of 1-(1-fluoroethyl)-1-pentylurea?
The InChIKey is DSCSFYUUFVMJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17FN2O/c1-3-4-5-6-11(7(2)9)8(10)12/h7H,3-6H2,1-2H3,(H2,10,12).
What are the key properties of 1-(1-fluoroethyl)-1-pentylurea?
1-(1-fluoroethyl)-1-pentylurea has a molecular weight of 176.24 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-fluoroethyl)-1-pentylurea is sourced from PubChem (CID 87748875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).