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

C14H17F3N2O2 — CID 25225817

IUPAC1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC1CCOCC1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)11-1-3-12(4-2-11)19-13(20)18-9-10-5-7-21-8-6-10/h1-4,10H,5-9H2,(H2,18,19,20)
InChIKeyCDLDJKRGLSNGEZ-UHFFFAOYSA-N
MW302.30 g/mol
LogP3.25
Rot. Bonds3

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

1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 25225817) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID25225817
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC1CCOCC1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)11-1-3-12(4-2-11)19-13(20)18-9-10-5-7-21-8-6-10/h1-4,10H,5-9H2,(H2,18,19,20)
InChIKeyCDLDJKRGLSNGEZ-UHFFFAOYSA-N
XLogP3.25
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(2-Methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24898133
1-[1-(3-Methyl-butyryl)-piperidin-4-yl]-3-(4-trifluoromethyl-phenyl)-urea
CID 24899522
1-(1-Cyclopropanecarbonylpiperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 45889074
1-(1-Propionylpiperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 49783427
1-(1-(3,3,3-Trifluoropropionyl)piperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 56971637
1-(1-(2-Methylbutyryl)piperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 56971639
1-[4-(Trifluoromethyl)phenyl]-3-[1-[(S)-2-methylbutyryl]-4-piperidinyl]urea
CID 71680510
Ethyl 4-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate
CID 118396004
1-[3-Fluoro-4-(trifluoromethyl)phenyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 118409168
1-Cyclohexyl-3-[3-(trifluoromethyl)phenyl]urea
CID 294966
1-Butyl-3-(P-tolyl)urea
CID 270951
4-(N-(P-Tolyl)carbamoyl)morpholine
CID 790704

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea (CID 25225817) is 1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea is O=C(NCC1CCOCC1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is CDLDJKRGLSNGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c15-14(16,17)11-1-3-12(4-2-11)19-13(20)18-9-10-5-7-21-8-6-10/h1-4,10H,5-9H2,(H2,18,19,20).
What are the key properties of 1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 302.30 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 25225817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).