1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]urea

C16H23F3N2O3 — CID 111474236

IUPAC1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]urea
SMILESCc1ccc(NC(=O)NCC(C)(C)CCO)c(OCC(F)(F)F)c1
InChIInChI=1S/C16H23F3N2O3/c1-11-4-5-12(13(8-11)24-10-16(17,18)19)21-14(23)20-9-15(2,3)6-7-22/h4-5,8,22H,6-7,9-10H2,1-3H3,(H2,20,21,23)
InChIKeyYVAJZFSMKILXAW-UHFFFAOYSA-N
MW348.37 g/mol
LogP3.47
Rot. Bonds7

About 1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]urea

1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]urea (PubChem CID 111474236) has the molecular formula C16H23F3N2O3 and a molecular weight of 348.37 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]urea
PubChem CID111474236
Molecular FormulaC16H23F3N2O3
Molecular Weight348.37 g/mol
Exact Mass348.17
IUPAC Name1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]urea
SMILESCc1ccc(NC(=O)NCC(C)(C)CCO)c(OCC(F)(F)F)c1
InChIInChI=1S/C16H23F3N2O3/c1-11-4-5-12(13(8-11)24-10-16(17,18)19)21-14(23)20-9-15(2,3)6-7-22/h4-5,8,22H,6-7,9-10H2,1-3H3,(H2,20,21,23)
InChIKeyYVAJZFSMKILXAW-UHFFFAOYSA-N
XLogP3.47
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111474249
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
CID 111566330
N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-3-phenylprop-2-enamide
CID 76869273
(E)-3-(4-fluorophenyl)-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 60575425
1-cyclopropyl-1-(2-hydroxyethyl)-3-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]urea
CID 110903994
2-cyano-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 168522088
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea
CID 111475443
1-chloro-3-[4-methyl-2-(2,2,2-trifluoroethoxy)anilino]propan-2-ol
CID 168638588
4-amino-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]butanamide
CID 119302270
3-[(2-ethoxy-4-methylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122076836
1-(4-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111472928
4-acetamido-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 60575123

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]urea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]urea (CID 111474236) is 1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]urea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]urea is Cc1ccc(NC(=O)NCC(C)(C)CCO)c(OCC(F)(F)F)c1.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]urea?
The InChIKey is YVAJZFSMKILXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O3/c1-11-4-5-12(13(8-11)24-10-16(17,18)19)21-14(23)20-9-15(2,3)6-7-22/h4-5,8,22H,6-7,9-10H2,1-3H3,(H2,20,21,23).
What are the key properties of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]urea?
1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]urea has a molecular weight of 348.37 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]urea is sourced from PubChem (CID 111474236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).