1-(4,4-difluorocyclohexyl)-3-(oxolan-2-ylmethyl)urea

C12H20F2N2O2 — CID 121021908

IUPAC1-(4,4-difluorocyclohexyl)-3-(oxolan-2-ylmethyl)urea
SMILESO=C(NCC1CCCO1)NC1CCC(F)(F)CC1
InChIInChI=1S/C12H20F2N2O2/c13-12(14)5-3-9(4-6-12)16-11(17)15-8-10-2-1-7-18-10/h9-10H,1-8H2,(H2,15,16,17)
InChIKeyRPWTWVWIIOAAIA-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.04
Rot. Bonds3

About 1-(4,4-difluorocyclohexyl)-3-(oxolan-2-ylmethyl)urea

1-(4,4-difluorocyclohexyl)-3-(oxolan-2-ylmethyl)urea (PubChem CID 121021908) has the molecular formula C12H20F2N2O2 and a molecular weight of 262.30 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-3-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-3-(oxolan-2-ylmethyl)urea
PubChem CID121021908
Molecular FormulaC12H20F2N2O2
Molecular Weight262.30 g/mol
Exact Mass262.15
IUPAC Name1-(4,4-difluorocyclohexyl)-3-(oxolan-2-ylmethyl)urea
SMILESO=C(NCC1CCCO1)NC1CCC(F)(F)CC1
InChIInChI=1S/C12H20F2N2O2/c13-12(14)5-3-9(4-6-12)16-11(17)15-8-10-2-1-7-18-10/h9-10H,1-8H2,(H2,15,16,17)
InChIKeyRPWTWVWIIOAAIA-UHFFFAOYSA-N
XLogP2.04
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-3-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-3-(oxolan-2-ylmethyl)urea (CID 121021908) is 1-(4,4-difluorocyclohexyl)-3-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-3-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-3-(oxolan-2-ylmethyl)urea is O=C(NCC1CCCO1)NC1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-3-(oxolan-2-ylmethyl)urea?
The InChIKey is RPWTWVWIIOAAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O2/c13-12(14)5-3-9(4-6-12)16-11(17)15-8-10-2-1-7-18-10/h9-10H,1-8H2,(H2,15,16,17).
What are the key properties of 1-(4,4-difluorocyclohexyl)-3-(oxolan-2-ylmethyl)urea?
1-(4,4-difluorocyclohexyl)-3-(oxolan-2-ylmethyl)urea has a molecular weight of 262.30 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-3-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 121021908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).