3-(3-aminocyclobutyl)-1-(4,4-difluorocyclohexyl)-1-methylurea

C12H21F2N3O — CID 153355537

IUPAC3-(3-aminocyclobutyl)-1-(4,4-difluorocyclohexyl)-1-methylurea
SMILESCN(C(=O)NC1CC(N)C1)C1CCC(F)(F)CC1
InChIInChI=1S/C12H21F2N3O/c1-17(10-2-4-12(13,14)5-3-10)11(18)16-9-6-8(15)7-9/h8-10H,2-7,15H2,1H3,(H,16,18)
InChIKeyBWOWOIYHQGGRPM-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.70
Rot. Bonds2

About 3-(3-aminocyclobutyl)-1-(4,4-difluorocyclohexyl)-1-methylurea

3-(3-aminocyclobutyl)-1-(4,4-difluorocyclohexyl)-1-methylurea (PubChem CID 153355537) has the molecular formula C12H21F2N3O and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-(3-aminocyclobutyl)-1-(4,4-difluorocyclohexyl)-1-methylurea.

Molecular Properties

Compound Name3-(3-aminocyclobutyl)-1-(4,4-difluorocyclohexyl)-1-methylurea
PubChem CID153355537
Molecular FormulaC12H21F2N3O
Molecular Weight261.32 g/mol
Exact Mass261.17
IUPAC Name3-(3-aminocyclobutyl)-1-(4,4-difluorocyclohexyl)-1-methylurea
SMILESCN(C(=O)NC1CC(N)C1)C1CCC(F)(F)CC1
InChIInChI=1S/C12H21F2N3O/c1-17(10-2-4-12(13,14)5-3-10)11(18)16-9-6-8(15)7-9/h8-10H,2-7,15H2,1H3,(H,16,18)
InChIKeyBWOWOIYHQGGRPM-UHFFFAOYSA-N
XLogP1.70
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminocyclobutyl)-1-(4,4-difluorocyclohexyl)-1-methylurea?
The IUPAC name of 3-(3-aminocyclobutyl)-1-(4,4-difluorocyclohexyl)-1-methylurea (CID 153355537) is 3-(3-aminocyclobutyl)-1-(4,4-difluorocyclohexyl)-1-methylurea.
What is the SMILES notation for 3-(3-aminocyclobutyl)-1-(4,4-difluorocyclohexyl)-1-methylurea?
The canonical SMILES for 3-(3-aminocyclobutyl)-1-(4,4-difluorocyclohexyl)-1-methylurea is CN(C(=O)NC1CC(N)C1)C1CCC(F)(F)CC1.
What is the InChIKey of 3-(3-aminocyclobutyl)-1-(4,4-difluorocyclohexyl)-1-methylurea?
The InChIKey is BWOWOIYHQGGRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N3O/c1-17(10-2-4-12(13,14)5-3-10)11(18)16-9-6-8(15)7-9/h8-10H,2-7,15H2,1H3,(H,16,18).
What are the key properties of 3-(3-aminocyclobutyl)-1-(4,4-difluorocyclohexyl)-1-methylurea?
3-(3-aminocyclobutyl)-1-(4,4-difluorocyclohexyl)-1-methylurea has a molecular weight of 261.32 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminocyclobutyl)-1-(4,4-difluorocyclohexyl)-1-methylurea is sourced from PubChem (CID 153355537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).