1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea

C22H29F3N4O2 — CID 159194263

IUPAC1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)c1ccc(NC(=O)N(C)C)cc1.CN(C)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H18N2O.C10H11F3N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4;1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h5-9H,1-4H3,(H,13,15);3-6H,1-2H3,(H,14,16)
InChIKeyKOLRVGCKPBCYHI-UHFFFAOYSA-N
MW438.49 g/mol
LogP5.70
Rot. Bonds3

About 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea

1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 159194263) has the molecular formula C22H29F3N4O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID159194263
Molecular FormulaC22H29F3N4O2
Molecular Weight438.49 g/mol
Exact Mass438.22
IUPAC Name1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)c1ccc(NC(=O)N(C)C)cc1.CN(C)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H18N2O.C10H11F3N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4;1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h5-9H,1-4H3,(H,13,15);3-6H,1-2H3,(H,14,16)
InChIKeyKOLRVGCKPBCYHI-UHFFFAOYSA-N
XLogP5.70
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

4-propan-2-yl-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 28639338
4-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 887218
1,1-dimethyl-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]urea
CID 70613271
N-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 4848940
1-methoxy-1-methyl-3-[3-(trifluoromethyl)phenyl]urea
CID 13424059
1-[(2S)-butan-2-yl]-1-[4-[[(2S)-butan-2-yl]-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 98133141
(E)-N-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 7957085
3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea
CID 67115009
2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid
CID 61182416
1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000604
N-(4-tert-butylphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501438
N-(4-propan-2-yloxyphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108987361

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea (CID 159194263) is 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea is CC(C)c1ccc(NC(=O)N(C)C)cc1.CN(C)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is KOLRVGCKPBCYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O.C10H11F3N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4;1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h5-9H,1-4H3,(H,13,15);3-6H,1-2H3,(H,14,16).
What are the key properties of 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea?
1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 438.49 g/mol, XLogP of 5.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 159194263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).