1-(3-methoxyphenyl)-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea

C12H15F3N2O3 — CID 95980213

IUPAC1-(3-methoxyphenyl)-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea
SMILESCOc1cccc(NC(=O)NCC[C@@H](O)C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O3/c1-20-9-4-2-3-8(7-9)17-11(19)16-6-5-10(18)12(13,14)15/h2-4,7,10,18H,5-6H2,1H3,(H2,16,17,19)/t10-/m1/s1
InChIKeyIMFWSFQGCRFAER-SNVBAGLBSA-N
MW292.26 g/mol
LogP2.13
Rot. Bonds5

About 1-(3-methoxyphenyl)-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea

1-(3-methoxyphenyl)-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea (PubChem CID 95980213) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea
PubChem CID95980213
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name1-(3-methoxyphenyl)-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea
SMILESCOc1cccc(NC(=O)NCC[C@@H](O)C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O3/c1-20-9-4-2-3-8(7-9)17-11(19)16-6-5-10(18)12(13,14)15/h2-4,7,10,18H,5-6H2,1H3,(H2,16,17,19)/t10-/m1/s1
InChIKeyIMFWSFQGCRFAER-SNVBAGLBSA-N
XLogP2.13
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-aminopentyl)-3-(3-methoxyphenyl)urea
CID 113498087
N-[2-[(3-methoxyphenyl)carbamoylamino]ethyl]acetamide
CID 47140507
1-(3-methylbutyl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 47201851
1-(3,3-dimethyl-2-oxobutyl)-3-(3-methoxyphenyl)urea
CID 60733422
1-(3-methoxyphenyl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 2207277
1-(3-methoxyphenyl)-3-(2-pyridin-4-ylethyl)urea
CID 5297462
1-(3-methoxyphenyl)-3-[2-(2-methylphenyl)ethyl]urea
CID 42029830
1-ethyl-3-[3-(3-methoxyphenyl)phenyl]urea
CID 18977622
1-(3-hydroxybutyl)-3-[3-(3-methylbutoxy)phenyl]urea
CID 111336903
N-[3-[(3-methoxyphenyl)carbamoylamino]propylamino]formamide
CID 67747096
N-(3-methoxyphenyl)-2-(3,3,3-trifluoropropylamino)acetamide
CID 63226538
1-(3-butan-2-yloxyphenyl)-3-(3-methylbutyl)urea
CID 47392400

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea (CID 95980213) is 1-(3-methoxyphenyl)-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea is COc1cccc(NC(=O)NCC[C@@H](O)C(F)(F)F)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea?
The InChIKey is IMFWSFQGCRFAER-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-20-9-4-2-3-8(7-9)17-11(19)16-6-5-10(18)12(13,14)15/h2-4,7,10,18H,5-6H2,1H3,(H2,16,17,19)/t10-/m1/s1.
What are the key properties of 1-(3-methoxyphenyl)-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea?
1-(3-methoxyphenyl)-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea has a molecular weight of 292.26 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea is sourced from PubChem (CID 95980213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).