1-tert-butyl-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]urea

C14H20F3N3O — CID 78786564

IUPAC1-tert-butyl-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]urea
SMILESCN(C)c1ccc(C(F)(F)F)cc1NC(=O)NC(C)(C)C
InChIInChI=1S/C14H20F3N3O/c1-13(2,3)19-12(21)18-10-8-9(14(15,16)17)6-7-11(10)20(4)5/h6-8H,1-5H3,(H2,18,19,21)
InChIKeyFCZLWUKBLCUYGC-UHFFFAOYSA-N
MW303.33 g/mol
LogP3.69
Rot. Bonds2

About 1-tert-butyl-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]urea

1-tert-butyl-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]urea (PubChem CID 78786564) has the molecular formula C14H20F3N3O and a molecular weight of 303.33 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]urea
PubChem CID78786564
Molecular FormulaC14H20F3N3O
Molecular Weight303.33 g/mol
Exact Mass303.16
IUPAC Name1-tert-butyl-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]urea
SMILESCN(C)c1ccc(C(F)(F)F)cc1NC(=O)NC(C)(C)C
InChIInChI=1S/C14H20F3N3O/c1-13(2,3)19-12(21)18-10-8-9(14(15,16)17)6-7-11(10)20(4)5/h6-8H,1-5H3,(H2,18,19,21)
InChIKeyFCZLWUKBLCUYGC-UHFFFAOYSA-N
XLogP3.69
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122074518
1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(3-hydroxybutyl)urea
CID 111336804
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 112766856
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2,6-difluorobenzamide
CID 78778889
2-amino-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]pentanamide
CID 119832122
1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)urea
CID 75434254
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-4-(2-methylpropanoylamino)benzamide
CID 39095106
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-hydroxycyclopentane-1-carboxamide
CID 110015166
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-nitrobenzamide
CID 16959400
5-bromo-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 112766862
1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 78875043
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 55522102

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-tert-butyl-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]urea (CID 78786564) is 1-tert-butyl-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-tert-butyl-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]urea is CN(C)c1ccc(C(F)(F)F)cc1NC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]urea?
The InChIKey is FCZLWUKBLCUYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O/c1-13(2,3)19-12(21)18-10-8-9(14(15,16)17)6-7-11(10)20(4)5/h6-8H,1-5H3,(H2,18,19,21).
What are the key properties of 1-tert-butyl-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]urea?
1-tert-butyl-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 303.33 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 78786564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).