3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,1-dimethylurea

C13H17F4N3O — CID 83112303

IUPAC3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H17F4N3O/c1-20(2)12(21)19-6-5-18-8-9-3-4-11(14)10(7-9)13(15,16)17/h3-4,7,18H,5-6,8H2,1-2H3,(H,19,21)
InChIKeyMPKDUCGHXQIXTG-UHFFFAOYSA-N
MW307.29 g/mol
LogP2.21
Rot. Bonds5

About 3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,1-dimethylurea

3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,1-dimethylurea (PubChem CID 83112303) has the molecular formula C13H17F4N3O and a molecular weight of 307.29 g/mol. Its IUPAC name is 3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,1-dimethylurea
PubChem CID83112303
Molecular FormulaC13H17F4N3O
Molecular Weight307.29 g/mol
Exact Mass307.13
IUPAC Name3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H17F4N3O/c1-20(2)12(21)19-6-5-18-8-9-3-4-11(14)10(7-9)13(15,16)17/h3-4,7,18H,5-6,8H2,1-2H3,(H,19,21)
InChIKeyMPKDUCGHXQIXTG-UHFFFAOYSA-N
XLogP2.21
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(3,4-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83116011
3-[2-[(3,4-dibromophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 113483311
2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-N-methylethanesulfonamide
CID 102674765
3-[2-[(4-methoxy-3-methylphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83117123
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxyethanamine
CID 104588155
3-[2-[(3-ethoxy-4-hydroxyphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83110402
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-en-1-amine
CID 103527880
methyl 4-[[2-(dimethylcarbamoylamino)ethylamino]methyl]benzoate
CID 83109550
3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-hydroxypropanamide
CID 106171272
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,2-dimethylbutan-1-amine
CID 103460427
ethane;1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 145483743
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pent-4-yn-1-amine
CID 113338465

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,1-dimethylurea (CID 83112303) is 3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNCc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,1-dimethylurea?
The InChIKey is MPKDUCGHXQIXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4N3O/c1-20(2)12(21)19-6-5-18-8-9-3-4-11(14)10(7-9)13(15,16)17/h3-4,7,18H,5-6,8H2,1-2H3,(H,19,21).
What are the key properties of 3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,1-dimethylurea?
3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,1-dimethylurea has a molecular weight of 307.29 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83112303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).