1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylcyclobutyl)urea

C16H18F6N2O3 — CID 154837038

IUPAC1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylcyclobutyl)urea
SMILESCC1CCC1NC(=O)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1
InChIInChI=1S/C16H18F6N2O3/c1-9-2-3-13(9)24-14(25)23-10-4-11(26-7-15(17,18)19)6-12(5-10)27-8-16(20,21)22/h4-6,9,13H,2-3,7-8H2,1H3,(H2,23,24,25)
InChIKeyPIBRIGMTYATLBP-UHFFFAOYSA-N
MW400.32 g/mol
LogP4.49
Rot. Bonds6

About 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylcyclobutyl)urea

1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylcyclobutyl)urea (PubChem CID 154837038) has the molecular formula C16H18F6N2O3 and a molecular weight of 400.32 g/mol. Its IUPAC name is 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylcyclobutyl)urea.

Molecular Properties

Compound Name1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylcyclobutyl)urea
PubChem CID154837038
Molecular FormulaC16H18F6N2O3
Molecular Weight400.32 g/mol
Exact Mass400.12
IUPAC Name1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylcyclobutyl)urea
SMILESCC1CCC1NC(=O)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1
InChIInChI=1S/C16H18F6N2O3/c1-9-2-3-13(9)24-14(25)23-10-4-11(26-7-15(17,18)19)6-12(5-10)27-8-16(20,21)22/h4-6,9,13H,2-3,7-8H2,1H3,(H2,23,24,25)
InChIKeyPIBRIGMTYATLBP-UHFFFAOYSA-N
XLogP4.49
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-hydroxyphenyl)urea
CID 154841148
1-[(1R,5R)-1-bicyclo[3.1.0]hexanyl]-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]urea
CID 154851873
N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-4-methoxybenzamide
CID 2328696
1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea
CID 167812027
4-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122075157
N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 17349172
1-cycloheptyl-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 112825817
2-(3,5-dimethylphenoxy)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2712787
2-(3,5-dimethylphenoxy)-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2712790
N-[(1R,2R)-2-methylcyclohexyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 8024431
4-[(2-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61191186
1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(3R)-6-oxopiperidin-3-yl]urea
CID 95774172

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylcyclobutyl)urea?
The IUPAC name of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylcyclobutyl)urea (CID 154837038) is 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylcyclobutyl)urea.
What is the SMILES notation for 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylcyclobutyl)urea?
The canonical SMILES for 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylcyclobutyl)urea is CC1CCC1NC(=O)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylcyclobutyl)urea?
The InChIKey is PIBRIGMTYATLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6N2O3/c1-9-2-3-13(9)24-14(25)23-10-4-11(26-7-15(17,18)19)6-12(5-10)27-8-16(20,21)22/h4-6,9,13H,2-3,7-8H2,1H3,(H2,23,24,25).
What are the key properties of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylcyclobutyl)urea?
1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylcyclobutyl)urea has a molecular weight of 400.32 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylcyclobutyl)urea is sourced from PubChem (CID 154837038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).