1-tert-butyl-3-[3-(difluoromethoxy)-4-methoxyphenyl]urea

C13H18F2N2O3 — CID 78842481

IUPAC1-tert-butyl-3-[3-(difluoromethoxy)-4-methoxyphenyl]urea
SMILESCOc1ccc(NC(=O)NC(C)(C)C)cc1OC(F)F
InChIInChI=1S/C13H18F2N2O3/c1-13(2,3)17-12(18)16-8-5-6-9(19-4)10(7-8)20-11(14)15/h5-7,11H,1-4H3,(H2,16,17,18)
InChIKeyMBAPEVJOGSSGAR-UHFFFAOYSA-N
MW288.29 g/mol
LogP3.22
Rot. Bonds4

About 1-tert-butyl-3-[3-(difluoromethoxy)-4-methoxyphenyl]urea

1-tert-butyl-3-[3-(difluoromethoxy)-4-methoxyphenyl]urea (PubChem CID 78842481) has the molecular formula C13H18F2N2O3 and a molecular weight of 288.29 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-(difluoromethoxy)-4-methoxyphenyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-(difluoromethoxy)-4-methoxyphenyl]urea
PubChem CID78842481
Molecular FormulaC13H18F2N2O3
Molecular Weight288.29 g/mol
Exact Mass288.13
IUPAC Name1-tert-butyl-3-[3-(difluoromethoxy)-4-methoxyphenyl]urea
SMILESCOc1ccc(NC(=O)NC(C)(C)C)cc1OC(F)F
InChIInChI=1S/C13H18F2N2O3/c1-13(2,3)17-12(18)16-8-5-6-9(19-4)10(7-8)20-11(14)15/h5-7,11H,1-4H3,(H2,16,17,18)
InChIKeyMBAPEVJOGSSGAR-UHFFFAOYSA-N
XLogP3.22
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(difluoromethoxy)-4-methoxyphenyl]-3,3-dimethylbutanamide
CID 46450594
N-[4-(tert-butylcarbamoyl)phenyl]-3-(difluoromethoxy)-4-methoxybenzamide
CID 55762006
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3,4-dimethoxyphenyl)urea
CID 1297847
2-amino-N-[3-(difluoromethoxy)-4-methoxyphenyl]acetamide
CID 43712827
1-cyclohexyl-3-[3-(difluoromethoxy)-4-methoxyphenyl]urea
CID 134039305
1-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 32523814
N-[3-(difluoromethoxy)-4-methoxyphenyl]-3,5-bis(trifluoromethyl)benzamide
CID 46540432
cis-(1R,2S)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylcyclopropane-1-carboxamide
CID 25465635
cis-(1S,2R)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylcyclopropane-1-carboxamide
CID 25465638
3-(4-tert-butylphenyl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]propanamide
CID 18272953
methyl 2-[3-(difluoromethoxy)-4-methoxyanilino]propanoate
CID 66174525
4-amino-N-[3-(difluoromethoxy)-4-methoxyphenyl]butanamide
CID 43712833

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-(difluoromethoxy)-4-methoxyphenyl]urea?
The IUPAC name of 1-tert-butyl-3-[3-(difluoromethoxy)-4-methoxyphenyl]urea (CID 78842481) is 1-tert-butyl-3-[3-(difluoromethoxy)-4-methoxyphenyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[3-(difluoromethoxy)-4-methoxyphenyl]urea?
The canonical SMILES for 1-tert-butyl-3-[3-(difluoromethoxy)-4-methoxyphenyl]urea is COc1ccc(NC(=O)NC(C)(C)C)cc1OC(F)F.
What is the InChIKey of 1-tert-butyl-3-[3-(difluoromethoxy)-4-methoxyphenyl]urea?
The InChIKey is MBAPEVJOGSSGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O3/c1-13(2,3)17-12(18)16-8-5-6-9(19-4)10(7-8)20-11(14)15/h5-7,11H,1-4H3,(H2,16,17,18).
What are the key properties of 1-tert-butyl-3-[3-(difluoromethoxy)-4-methoxyphenyl]urea?
1-tert-butyl-3-[3-(difluoromethoxy)-4-methoxyphenyl]urea has a molecular weight of 288.29 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-(difluoromethoxy)-4-methoxyphenyl]urea is sourced from PubChem (CID 78842481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).