1-(4-aminobutan-2-yl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea

C13H18F3N3O — CID 63225617

IUPAC1-(4-aminobutan-2-yl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC(CCN)N(C)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H18F3N3O/c1-9(7-8-17)19(2)12(20)18-11-6-4-3-5-10(11)13(14,15)16/h3-6,9H,7-8,17H2,1-2H3,(H,18,20)
InChIKeyQXKGNWXSGSKSRK-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.91
Rot. Bonds4

About 1-(4-aminobutan-2-yl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea

1-(4-aminobutan-2-yl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 63225617) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 1-(4-aminobutan-2-yl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-aminobutan-2-yl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID63225617
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name1-(4-aminobutan-2-yl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC(CCN)N(C)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H18F3N3O/c1-9(7-8-17)19(2)12(20)18-11-6-4-3-5-10(11)13(14,15)16/h3-6,9H,7-8,17H2,1-2H3,(H,18,20)
InChIKeyQXKGNWXSGSKSRK-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-aminobutan-2-yl)-3-(2-methoxyphenyl)-1-methylurea
CID 63225235
1-ethyl-1-phenyl-3-[2-(trifluoromethyl)phenyl]urea
CID 108887668
1-[(2S)-2,3-dihydroxypropyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 75397893
1-(4-amino-1-methoxybutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 106153716
(2S)-2-amino-3-methyl-N-[2-(trifluoromethyl)phenyl]pentanamide;hydrochloride
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2-(dimethylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21383101
3-(ethylamino)-2-methyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 62853226
3-(aminomethyl)-N-[2-(trifluoromethyl)phenyl]pentanamide
CID 81071261
1-(4-aminobutan-2-yl)-1-methyl-3-(3-methylphenyl)urea
CID 55174910
1-(3-amino-3-hydroxyiminopropyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 61314437
1-(azetidin-3-yl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 66188265
1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 61314609

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutan-2-yl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-aminobutan-2-yl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea (CID 63225617) is 1-(4-aminobutan-2-yl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-aminobutan-2-yl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-aminobutan-2-yl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea is CC(CCN)N(C)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(4-aminobutan-2-yl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is QXKGNWXSGSKSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-9(7-8-17)19(2)12(20)18-11-6-4-3-5-10(11)13(14,15)16/h3-6,9H,7-8,17H2,1-2H3,(H,18,20).
What are the key properties of 1-(4-aminobutan-2-yl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?
1-(4-aminobutan-2-yl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 289.30 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutan-2-yl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 63225617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).