1-(2-fluoroethyl)-1-pentylurea

C8H17FN2O — CID 87748872

IUPAC1-(2-fluoroethyl)-1-pentylurea
SMILESCCCCCN(CCF)C(N)=O
InChIInChI=1S/C8H17FN2O/c1-2-3-4-6-11(7-5-9)8(10)12/h2-7H2,1H3,(H2,10,12)
InChIKeyMJNSNXNXUVCKRO-UHFFFAOYSA-N
MW176.23 g/mol
LogP1.53
Rot. Bonds6

About 1-(2-fluoroethyl)-1-pentylurea

1-(2-fluoroethyl)-1-pentylurea (PubChem CID 87748872) has the molecular formula C8H17FN2O and a molecular weight of 176.23 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-1-pentylurea.

Molecular Properties

Compound Name1-(2-fluoroethyl)-1-pentylurea
PubChem CID87748872
Molecular FormulaC8H17FN2O
Molecular Weight176.23 g/mol
Exact Mass176.13
IUPAC Name1-(2-fluoroethyl)-1-pentylurea
SMILESCCCCCN(CCF)C(N)=O
InChIInChI=1S/C8H17FN2O/c1-2-3-4-6-11(7-5-9)8(10)12/h2-7H2,1H3,(H2,10,12)
InChIKeyMJNSNXNXUVCKRO-UHFFFAOYSA-N
XLogP1.53
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.23
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Urea, N,N-dibutyl-
CID 120300
Urea, N,N-dipentyl-
CID 3059923
N-n-hexyl-N-isopropylurea
CID 91054121
1-(1-Fluoroethyl)-1-pentylurea
CID 87748875
2-Fluoropiperidine-1-carboxamide
CID 129279968
3-Fluoropiperidine-1-carboxamide
CID 145756972
4-Fluoropiperidine-1-carboxamide
CID 154487767
Dihexylmethylurea
CID 129780419
1-Butyl-1-propyl-3-(trifluoromethyl)urea
CID 108865933
1,1-Dibutyl-3-(trifluoromethyl)urea
CID 108865958
1,1-Diethyl-3-(5,5,5-trifluoropentyl)urea
CID 115756382
1-Methyl-1-pentyl-3-(2,2,2-trifluoroethyl)urea
CID 116654216

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-1-pentylurea?
The IUPAC name of 1-(2-fluoroethyl)-1-pentylurea (CID 87748872) is 1-(2-fluoroethyl)-1-pentylurea.
What is the SMILES notation for 1-(2-fluoroethyl)-1-pentylurea?
The canonical SMILES for 1-(2-fluoroethyl)-1-pentylurea is CCCCCN(CCF)C(N)=O.
What is the InChIKey of 1-(2-fluoroethyl)-1-pentylurea?
The InChIKey is MJNSNXNXUVCKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17FN2O/c1-2-3-4-6-11(7-5-9)8(10)12/h2-7H2,1H3,(H2,10,12).
What are the key properties of 1-(2-fluoroethyl)-1-pentylurea?
1-(2-fluoroethyl)-1-pentylurea has a molecular weight of 176.23 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-1-pentylurea is sourced from PubChem (CID 87748872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).