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

C13H18F3N3O — CID 115911072

IUPAC3-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(C(F)(F)F)cc1CN
InChIInChI=1S/C13H18F3N3O/c1-3-19(4-2)12(20)18-11-6-5-10(13(14,15)16)7-9(11)8-17/h5-7H,3-4,8,17H2,1-2H3,(H,18,20)
InChIKeyMUGRONUUSGGPSL-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.04
Rot. Bonds4

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

3-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-1,1-diethylurea (PubChem CID 115911072) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-1,1-diethylurea
PubChem CID115911072
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name3-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(C(F)(F)F)cc1CN
InChIInChI=1S/C13H18F3N3O/c1-3-19(4-2)12(20)18-11-6-5-10(13(14,15)16)7-9(11)8-17/h5-7H,3-4,8,17H2,1-2H3,(H,18,20)
InChIKeyMUGRONUUSGGPSL-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

3-[2-amino-4-(trifluoromethyl)phenyl]-1,1-diethylurea
CID 79153883
methyl N-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]carbamate
CID 112556113
1-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-propylurea
CID 112556111
3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,1-diethylurea
CID 79153893
3-[2-amino-4-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea
CID 79152321
2-(aminomethyl)-N-propan-2-yl-4-(trifluoromethyl)aniline
CID 62103801
2-[2-(aminomethyl)-N-ethyl-4-(trifluoromethyl)anilino]-N-methylacetamide
CID 43572623
3-(4-bromo-2-ethylphenyl)-1,1-diethylurea
CID 81003513
3-[2-chloro-5-(trifluoromethyl)phenyl]-1,1-dipropylurea
CID 108990980
3-(2-amino-4-fluorophenyl)-1,1-diethylurea
CID 79154224
3-[4-(aminomethyl)-2-methoxyphenyl]-1,1-diethylurea
CID 104848503
N-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]hydroxylamine
CID 171931128

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-1,1-diethylurea?
The IUPAC name of 3-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-1,1-diethylurea (CID 115911072) is 3-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-1,1-diethylurea.
What is the SMILES notation for 3-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-1,1-diethylurea?
The canonical SMILES for 3-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-1,1-diethylurea is CCN(CC)C(=O)Nc1ccc(C(F)(F)F)cc1CN.
What is the InChIKey of 3-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-1,1-diethylurea?
The InChIKey is MUGRONUUSGGPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-3-19(4-2)12(20)18-11-6-5-10(13(14,15)16)7-9(11)8-17/h5-7H,3-4,8,17H2,1-2H3,(H,18,20).
What are the key properties of 3-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-1,1-diethylurea?
3-[2-(aminomethyl)-4-(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-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-1,1-diethylurea is sourced from PubChem (CID 115911072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).