1-benzyl-1-tert-butyl-3-[3-(trifluoromethyl)phenyl]urea

C19H21F3N2O — CID 3487348

IUPAC1-benzyl-1-tert-butyl-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H21F3N2O/c1-18(2,3)24(13-14-8-5-4-6-9-14)17(25)23-16-11-7-10-15(12-16)19(20,21)22/h4-12H,13H2,1-3H3,(H,23,25)
InChIKeyWYONFWVWHJJJPE-UHFFFAOYSA-N
MW350.38 g/mol
LogP5.54
Rot. Bonds3

About 1-benzyl-1-tert-butyl-3-[3-(trifluoromethyl)phenyl]urea

1-benzyl-1-tert-butyl-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 3487348) has the molecular formula C19H21F3N2O and a molecular weight of 350.38 g/mol. Its IUPAC name is 1-benzyl-1-tert-butyl-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-tert-butyl-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID3487348
Molecular FormulaC19H21F3N2O
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name1-benzyl-1-tert-butyl-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H21F3N2O/c1-18(2,3)24(13-14-8-5-4-6-9-14)17(25)23-16-11-7-10-15(12-16)19(20,21)22/h4-12H,13H2,1-3H3,(H,23,25)
InChIKeyWYONFWVWHJJJPE-UHFFFAOYSA-N
XLogP5.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.38
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[benzyl(methyl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2315099
1-benzyl-1-[1-(3,3-difluorobutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 157194086
1-(1-benzylpiperidin-4-yl)-1-[(4-tert-butylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42704267
1-benzyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 6173194
1-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 3849975
1-ethyl-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea
CID 3346401
1-benzyl-1-[1-(3-methylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 126696222
1-benzyl-1-(1-butylsulfanylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 145278496
1-benzyl-1-tert-butyl-3-(2-fluorophenyl)urea
CID 4803240
1-benzyl-3-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 1057646
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
2-methyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 91572023

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-tert-butyl-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-benzyl-1-tert-butyl-3-[3-(trifluoromethyl)phenyl]urea (CID 3487348) is 1-benzyl-1-tert-butyl-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-tert-butyl-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-benzyl-1-tert-butyl-3-[3-(trifluoromethyl)phenyl]urea is CC(C)(C)N(Cc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-benzyl-1-tert-butyl-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is WYONFWVWHJJJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O/c1-18(2,3)24(13-14-8-5-4-6-9-14)17(25)23-16-11-7-10-15(12-16)19(20,21)22/h4-12H,13H2,1-3H3,(H,23,25).
What are the key properties of 1-benzyl-1-tert-butyl-3-[3-(trifluoromethyl)phenyl]urea?
1-benzyl-1-tert-butyl-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 350.38 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-tert-butyl-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 3487348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).