1-[3-(4-tert-butylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea

C21H25F3N2O2 — CID 108882674

IUPAC1-[3-(4-tert-butylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)c1ccc(OCCCNC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H25F3N2O2/c1-20(2,3)15-8-10-18(11-9-15)28-13-5-12-25-19(27)26-17-7-4-6-16(14-17)21(22,23)24/h4,6-11,14H,5,12-13H2,1-3H3,(H2,25,26,27)
InChIKeyFIKHJYKIJJXSGJ-UHFFFAOYSA-N
MW394.44 g/mol
LogP5.59
Rot. Bonds6

About 1-[3-(4-tert-butylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-(4-tert-butylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 108882674) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is 1-[3-(4-tert-butylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-tert-butylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID108882674
Molecular FormulaC21H25F3N2O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name1-[3-(4-tert-butylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)c1ccc(OCCCNC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H25F3N2O2/c1-20(2,3)15-8-10-18(11-9-15)28-13-5-12-25-19(27)26-17-7-4-6-16(14-17)21(22,23)24/h4,6-11,14H,5,12-13H2,1-3H3,(H2,25,26,27)
InChIKeyFIKHJYKIJJXSGJ-UHFFFAOYSA-N
XLogP5.59
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.44
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2,6-dimethylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108881565
1-[2-(3,4-difluorophenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 112976406
1-[3-(4-tert-butylphenoxy)propyl]-3-naphthalen-2-ylurea
CID 108882865
1-[3-(4-tert-butylphenoxy)propyl]-3-(3-nitrophenyl)urea
CID 108882747
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea
CID 108881416
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-[2-(2,6-dimethylphenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 112973376
1-[3-(4-tert-butylphenoxy)propyl]-3-(3,5-dichlorophenyl)urea
CID 108882902
4-(4-tert-butylphenoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]butanamide
CID 19188759
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821
1-(2-quinolin-6-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 112975894
1-(4-amino-3-chlorophenyl)-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882764

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(4-tert-butylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 108882674) is 1-[3-(4-tert-butylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(4-tert-butylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(4-tert-butylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea is CC(C)(C)c1ccc(OCCCNC(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[3-(4-tert-butylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is FIKHJYKIJJXSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O2/c1-20(2,3)15-8-10-18(11-9-15)28-13-5-12-25-19(27)26-17-7-4-6-16(14-17)21(22,23)24/h4,6-11,14H,5,12-13H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[3-(4-tert-butylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-(4-tert-butylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 394.44 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 108882674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).