3-[3-chloro-2-(methoxymethyl)phenyl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea

C13H16ClF3N2O3 — CID 84598763

IUPAC3-[3-chloro-2-(methoxymethyl)phenyl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
SMILESCOCc1c(Cl)cccc1NC(=O)N(C)CC(O)C(F)(F)F
InChIInChI=1S/C13H16ClF3N2O3/c1-19(6-11(20)13(15,16)17)12(21)18-10-5-3-4-9(14)8(10)7-22-2/h3-5,11,20H,6-7H2,1-2H3,(H,18,21)
InChIKeyUCZRARWVOJXSLE-UHFFFAOYSA-N
MW340.73 g/mol
LogP2.87
Rot. Bonds5

About 3-[3-chloro-2-(methoxymethyl)phenyl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea

3-[3-chloro-2-(methoxymethyl)phenyl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea (PubChem CID 84598763) has the molecular formula C13H16ClF3N2O3 and a molecular weight of 340.73 g/mol. Its IUPAC name is 3-[3-chloro-2-(methoxymethyl)phenyl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea.

Molecular Properties

Compound Name3-[3-chloro-2-(methoxymethyl)phenyl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
PubChem CID84598763
Molecular FormulaC13H16ClF3N2O3
Molecular Weight340.73 g/mol
Exact Mass340.08
IUPAC Name3-[3-chloro-2-(methoxymethyl)phenyl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
SMILESCOCc1c(Cl)cccc1NC(=O)N(C)CC(O)C(F)(F)F
InChIInChI=1S/C13H16ClF3N2O3/c1-19(6-11(20)13(15,16)17)12(21)18-10-5-3-4-9(14)8(10)7-22-2/h3-5,11,20H,6-7H2,1-2H3,(H,18,21)
InChIKeyUCZRARWVOJXSLE-UHFFFAOYSA-N
XLogP2.87
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.73
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-chloro-2-methylsulfanylphenyl)-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea
CID 97333824
1-methyl-3-(1-methyl-3-phenylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
CID 110017224
2-chloro-6-[[2-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 63722971
2,4-dichloro-N-[3-chloro-2-(methoxymethyl)phenyl]-5-fluorobenzamide
CID 71919092
3-[3-chloro-2-(methoxymethyl)phenyl]-1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methylurea
CID 97228493
1-methyl-3-(3-pyrrolidin-1-ylphenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
CID 84598426
3-(4-ethyl-3-fluorophenyl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
CID 84598770
N-[3-chloro-2-(methoxymethyl)phenyl]-2-(4-nitrophenyl)acetamide
CID 75380328
3-(2-chlorophenyl)-1-(2-hydroxy-3-phenylmethoxypropyl)-1-methylurea
CID 47079416
1-amino-3-[2-(methoxymethyl)-3-methylphenyl]-1-methylurea
CID 129110314
methyl 3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]benzoate
CID 97259895
3-[3-bromo-2-(methoxymethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea
CID 60616564

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-(methoxymethyl)phenyl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The IUPAC name of 3-[3-chloro-2-(methoxymethyl)phenyl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea (CID 84598763) is 3-[3-chloro-2-(methoxymethyl)phenyl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea.
What is the SMILES notation for 3-[3-chloro-2-(methoxymethyl)phenyl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The canonical SMILES for 3-[3-chloro-2-(methoxymethyl)phenyl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea is COCc1c(Cl)cccc1NC(=O)N(C)CC(O)C(F)(F)F.
What is the InChIKey of 3-[3-chloro-2-(methoxymethyl)phenyl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The InChIKey is UCZRARWVOJXSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2O3/c1-19(6-11(20)13(15,16)17)12(21)18-10-5-3-4-9(14)8(10)7-22-2/h3-5,11,20H,6-7H2,1-2H3,(H,18,21).
What are the key properties of 3-[3-chloro-2-(methoxymethyl)phenyl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
3-[3-chloro-2-(methoxymethyl)phenyl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea has a molecular weight of 340.73 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-(methoxymethyl)phenyl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea is sourced from PubChem (CID 84598763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).