1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[4-(trifluoromethyl)cyclohexyl]urea

C16H27F3N2O2 — CID 84597439

IUPAC1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[4-(trifluoromethyl)cyclohexyl]urea
SMILESCN(CC1CCCCC1O)C(=O)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C16H27F3N2O2/c1-21(10-11-4-2-3-5-14(11)22)15(23)20-13-8-6-12(7-9-13)16(17,18)19/h11-14,22H,2-10H2,1H3,(H,20,23)
InChIKeyWJDIXGZASXDALY-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.30
Rot. Bonds3

About 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[4-(trifluoromethyl)cyclohexyl]urea

1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[4-(trifluoromethyl)cyclohexyl]urea (PubChem CID 84597439) has the molecular formula C16H27F3N2O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[4-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[4-(trifluoromethyl)cyclohexyl]urea
PubChem CID84597439
Molecular FormulaC16H27F3N2O2
Molecular Weight336.40 g/mol
Exact Mass336.20
IUPAC Name1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[4-(trifluoromethyl)cyclohexyl]urea
SMILESCN(CC1CCCCC1O)C(=O)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C16H27F3N2O2/c1-21(10-11-4-2-3-5-14(11)22)15(23)20-13-8-6-12(7-9-13)16(17,18)19/h11-14,22H,2-10H2,1H3,(H,20,23)
InChIKeyWJDIXGZASXDALY-UHFFFAOYSA-N
XLogP3.30
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[4-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[4-(trifluoromethyl)cyclohexyl]urea (CID 84597439) is 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[4-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[4-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[4-(trifluoromethyl)cyclohexyl]urea is CN(CC1CCCCC1O)C(=O)NC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[4-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is WJDIXGZASXDALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N2O2/c1-21(10-11-4-2-3-5-14(11)22)15(23)20-13-8-6-12(7-9-13)16(17,18)19/h11-14,22H,2-10H2,1H3,(H,20,23).
What are the key properties of 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[4-(trifluoromethyl)cyclohexyl]urea?
1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[4-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 336.40 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[4-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 84597439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).