1-[(1-hydroxycyclobutyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea

C12H22F3N3O2 — CID 111438270

IUPAC1-[(1-hydroxycyclobutyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
SMILESCN(CCCNC(=O)NCC1(O)CCC1)CC(F)(F)F
InChIInChI=1S/C12H22F3N3O2/c1-18(9-12(13,14)15)7-3-6-16-10(19)17-8-11(20)4-2-5-11/h20H,2-9H2,1H3,(H2,16,17,19)
InChIKeyYFWXCQMLBZXVJA-UHFFFAOYSA-N
MW297.32 g/mol
LogP1.08
Rot. Bonds7

About 1-[(1-hydroxycyclobutyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea

1-[(1-hydroxycyclobutyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea (PubChem CID 111438270) has the molecular formula C12H22F3N3O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 1-[(1-hydroxycyclobutyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea.

Molecular Properties

Compound Name1-[(1-hydroxycyclobutyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
PubChem CID111438270
Molecular FormulaC12H22F3N3O2
Molecular Weight297.32 g/mol
Exact Mass297.17
IUPAC Name1-[(1-hydroxycyclobutyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
SMILESCN(CCCNC(=O)NCC1(O)CCC1)CC(F)(F)F
InChIInChI=1S/C12H22F3N3O2/c1-18(9-12(13,14)15)7-3-6-16-10(19)17-8-11(20)4-2-5-11/h20H,2-9H2,1H3,(H2,16,17,19)
InChIKeyYFWXCQMLBZXVJA-UHFFFAOYSA-N
XLogP1.08
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]urea
CID 78891481
1-[3-[di(propan-2-yl)amino]propyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 111542851
N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclobutanecarboxamide
CID 51080880
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111438629
1-(3,5-dimethylphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
CID 47034718
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111104207
4-[(1-hydroxycycloheptyl)methylcarbamoylamino]butanoic acid
CID 122023208
1-[(1-hydroxycycloheptyl)methyl]-3-(4-methylsulfanylbutyl)urea
CID 111435245
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111104065
1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
CID 94046810
1-(4-methyl-1,3-thiazol-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
CID 47206096
1-(4-ethoxyphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
CID 47034682

Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxycyclobutyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
The IUPAC name of 1-[(1-hydroxycyclobutyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea (CID 111438270) is 1-[(1-hydroxycyclobutyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea.
What is the SMILES notation for 1-[(1-hydroxycyclobutyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
The canonical SMILES for 1-[(1-hydroxycyclobutyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea is CN(CCCNC(=O)NCC1(O)CCC1)CC(F)(F)F.
What is the InChIKey of 1-[(1-hydroxycyclobutyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
The InChIKey is YFWXCQMLBZXVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O2/c1-18(9-12(13,14)15)7-3-6-16-10(19)17-8-11(20)4-2-5-11/h20H,2-9H2,1H3,(H2,16,17,19).
What are the key properties of 1-[(1-hydroxycyclobutyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
1-[(1-hydroxycyclobutyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea has a molecular weight of 297.32 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycyclobutyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea is sourced from PubChem (CID 111438270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).