1-(2,2-difluoroethyl)-3-(4-hydroxypentyl)urea

C8H16F2N2O2 — CID 137387215

IUPAC1-(2,2-difluoroethyl)-3-(4-hydroxypentyl)urea
SMILESCC(O)CCCNC(=O)NCC(F)F
InChIInChI=1S/C8H16F2N2O2/c1-6(13)3-2-4-11-8(14)12-5-7(9)10/h6-7,13H,2-5H2,1H3,(H2,11,12,14)
InChIKeyCBRMJGJBYWGNLE-UHFFFAOYSA-N
MW210.22 g/mol
LogP0.71
Rot. Bonds6

About 1-(2,2-difluoroethyl)-3-(4-hydroxypentyl)urea

1-(2,2-difluoroethyl)-3-(4-hydroxypentyl)urea (PubChem CID 137387215) has the molecular formula C8H16F2N2O2 and a molecular weight of 210.22 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-(4-hydroxypentyl)urea.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-(4-hydroxypentyl)urea
PubChem CID137387215
Molecular FormulaC8H16F2N2O2
Molecular Weight210.22 g/mol
Exact Mass210.12
IUPAC Name1-(2,2-difluoroethyl)-3-(4-hydroxypentyl)urea
SMILESCC(O)CCCNC(=O)NCC(F)F
InChIInChI=1S/C8H16F2N2O2/c1-6(13)3-2-4-11-8(14)12-5-7(9)10/h6-7,13H,2-5H2,1H3,(H2,11,12,14)
InChIKeyCBRMJGJBYWGNLE-UHFFFAOYSA-N
XLogP0.71
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(2,2-difluoroethyl)-3-(4-hydroxypentyl)urea?
The IUPAC name of 1-(2,2-difluoroethyl)-3-(4-hydroxypentyl)urea (CID 137387215) is 1-(2,2-difluoroethyl)-3-(4-hydroxypentyl)urea.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-(4-hydroxypentyl)urea?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-(4-hydroxypentyl)urea is CC(O)CCCNC(=O)NCC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-(4-hydroxypentyl)urea?
The InChIKey is CBRMJGJBYWGNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2N2O2/c1-6(13)3-2-4-11-8(14)12-5-7(9)10/h6-7,13H,2-5H2,1H3,(H2,11,12,14).
What are the key properties of 1-(2,2-difluoroethyl)-3-(4-hydroxypentyl)urea?
1-(2,2-difluoroethyl)-3-(4-hydroxypentyl)urea has a molecular weight of 210.22 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-(4-hydroxypentyl)urea is sourced from PubChem (CID 137387215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).