1-methyl-1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea

C15H19F3N2O2 — CID 91905230

IUPAC1-methyl-1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN(CC1CCOCC1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H19F3N2O2/c1-20(10-11-6-8-22-9-7-11)14(21)19-13-4-2-12(3-5-13)15(16,17)18/h2-5,11H,6-10H2,1H3,(H,19,21)
InChIKeyVDJYEQNITHLVSB-UHFFFAOYSA-N
MW316.32 g/mol
LogP3.60
Rot. Bonds3

About 1-methyl-1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea

1-methyl-1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 91905230) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is 1-methyl-1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-methyl-1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID91905230
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Name1-methyl-1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN(CC1CCOCC1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H19F3N2O2/c1-20(10-11-6-8-22-9-7-11)14(21)19-13-4-2-12(3-5-13)15(16,17)18/h2-5,11H,6-10H2,1H3,(H,19,21)
InChIKeyVDJYEQNITHLVSB-UHFFFAOYSA-N
XLogP3.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-3-(4-methylphenyl)-1-(oxan-4-ylmethyl)urea
CID 110875739
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1-(oxan-4-ylmethyl)urea
CID 91914988
2-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid
CID 43318418
3-(2,6-dimethylphenyl)-1-methyl-1-(oxan-4-ylmethyl)urea
CID 91905258
3-(3-chloro-4-methoxyphenyl)-1-methyl-1-(oxan-4-ylmethyl)urea
CID 91914983
4-[[cyclopentylmethyl(methyl)carbamoyl]amino]benzoic acid
CID 63656761
1-(2-hydroxypropyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 62333331
3-(2-bromophenyl)-1-methyl-1-(oxan-4-ylmethyl)urea
CID 91905253
1-(cyclopropylmethyl)-1-prop-2-ynyl-3-[4-(trifluoromethyl)phenyl]urea
CID 115556866
3-[(4-fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea
CID 110875744
3-(3,5-dimethylphenyl)-1-methyl-1-(oxolan-3-ylmethyl)urea
CID 110875836
1-(3-amino-2,2-dimethylpropyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 79647075

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-methyl-1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea (CID 91905230) is 1-methyl-1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-methyl-1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-methyl-1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea is CN(CC1CCOCC1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-methyl-1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is VDJYEQNITHLVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-20(10-11-6-8-22-9-7-11)14(21)19-13-4-2-12(3-5-13)15(16,17)18/h2-5,11H,6-10H2,1H3,(H,19,21).
What are the key properties of 1-methyl-1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea?
1-methyl-1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 316.32 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 91905230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).