1-cyclopentyl-3-(4,4,4-trifluorobutyl)urea

C10H17F3N2O — CID 115664768

IUPAC1-cyclopentyl-3-(4,4,4-trifluorobutyl)urea
SMILESO=C(NCCCC(F)(F)F)NC1CCCC1
InChIInChI=1S/C10H17F3N2O/c11-10(12,13)6-3-7-14-9(16)15-8-4-1-2-5-8/h8H,1-7H2,(H2,14,15,16)
InChIKeyBMNCNMKLOVFWAM-UHFFFAOYSA-N
MW238.25 g/mol
LogP2.57
Rot. Bonds4

About 1-cyclopentyl-3-(4,4,4-trifluorobutyl)urea

1-cyclopentyl-3-(4,4,4-trifluorobutyl)urea (PubChem CID 115664768) has the molecular formula C10H17F3N2O and a molecular weight of 238.25 g/mol. Its IUPAC name is 1-cyclopentyl-3-(4,4,4-trifluorobutyl)urea.

Molecular Properties

Compound Name1-cyclopentyl-3-(4,4,4-trifluorobutyl)urea
PubChem CID115664768
Molecular FormulaC10H17F3N2O
Molecular Weight238.25 g/mol
Exact Mass238.13
IUPAC Name1-cyclopentyl-3-(4,4,4-trifluorobutyl)urea
SMILESO=C(NCCCC(F)(F)F)NC1CCCC1
InChIInChI=1S/C10H17F3N2O/c11-10(12,13)6-3-7-14-9(16)15-8-4-1-2-5-8/h8H,1-7H2,(H2,14,15,16)
InChIKeyBMNCNMKLOVFWAM-UHFFFAOYSA-N
XLogP2.57
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 1-cyclopentyl-3-(4,4,4-trifluorobutyl)urea?
The IUPAC name of 1-cyclopentyl-3-(4,4,4-trifluorobutyl)urea (CID 115664768) is 1-cyclopentyl-3-(4,4,4-trifluorobutyl)urea.
What is the SMILES notation for 1-cyclopentyl-3-(4,4,4-trifluorobutyl)urea?
The canonical SMILES for 1-cyclopentyl-3-(4,4,4-trifluorobutyl)urea is O=C(NCCCC(F)(F)F)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-(4,4,4-trifluorobutyl)urea?
The InChIKey is BMNCNMKLOVFWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O/c11-10(12,13)6-3-7-14-9(16)15-8-4-1-2-5-8/h8H,1-7H2,(H2,14,15,16).
What are the key properties of 1-cyclopentyl-3-(4,4,4-trifluorobutyl)urea?
1-cyclopentyl-3-(4,4,4-trifluorobutyl)urea has a molecular weight of 238.25 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(4,4,4-trifluorobutyl)urea is sourced from PubChem (CID 115664768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).