3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,1-diethylurea

C13H18F3N3O — CID 79153893

IUPAC3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(CN)cc1C(F)(F)F
InChIInChI=1S/C13H18F3N3O/c1-3-19(4-2)12(20)18-11-6-5-9(8-17)7-10(11)13(14,15)16/h5-7H,3-4,8,17H2,1-2H3,(H,18,20)
InChIKeyGFIFKWSSJUIWPE-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.04
Rot. Bonds4

About 3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,1-diethylurea

3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,1-diethylurea (PubChem CID 79153893) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,1-diethylurea
PubChem CID79153893
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(CN)cc1C(F)(F)F
InChIInChI=1S/C13H18F3N3O/c1-3-19(4-2)12(20)18-11-6-5-9(8-17)7-10(11)13(14,15)16/h5-7H,3-4,8,17H2,1-2H3,(H,18,20)
InChIKeyGFIFKWSSJUIWPE-UHFFFAOYSA-N
XLogP3.04
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-3-ethylurea
CID 61317348
3-[4-(aminomethyl)-2-methoxyphenyl]-1,1-diethylurea
CID 104848503
3-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-1,1-diethylurea
CID 115911072
N-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-2-methylsulfonylpropanamide
CID 104517140
3-[2-amino-4-(trifluoromethyl)phenyl]-1,1-diethylurea
CID 79153883
3-[4-(aminomethyl)phenyl]-1,1-diethylurea
CID 43133027
3-[4-amino-3-(trifluoromethyl)phenyl]-1,1-diethylurea
CID 79154112
N-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-5-methyloxolane-3-carboxamide
CID 114824152
3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea
CID 113229852
4-(aminomethyl)-1-(sulfamoylamino)-2-(trifluoromethyl)benzene
CID 114958581
3-(2-amino-4-fluorophenyl)-1,1-diethylurea
CID 79154224
1-[(4-butylphenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptylurea
CID 154173929

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,1-diethylurea?
The IUPAC name of 3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,1-diethylurea (CID 79153893) is 3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,1-diethylurea.
What is the SMILES notation for 3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,1-diethylurea?
The canonical SMILES for 3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,1-diethylurea is CCN(CC)C(=O)Nc1ccc(CN)cc1C(F)(F)F.
What is the InChIKey of 3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,1-diethylurea?
The InChIKey is GFIFKWSSJUIWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-3-19(4-2)12(20)18-11-6-5-9(8-17)7-10(11)13(14,15)16/h5-7H,3-4,8,17H2,1-2H3,(H,18,20).
What are the key properties of 3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,1-diethylurea?
3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,1-diethylurea has a molecular weight of 289.30 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,1-diethylurea is sourced from PubChem (CID 79153893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).