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

C16H21F3N2O2 — CID 99826064

IUPAC1-(4-hydroxycyclohexyl)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]urea
SMILESCc1cc(C(F)(F)F)ccc1CNC(=O)NC1CCC(O)CC1
InChIInChI=1S/C16H21F3N2O2/c1-10-8-12(16(17,18)19)3-2-11(10)9-20-15(23)21-13-4-6-14(22)7-5-13/h2-3,8,13-14,22H,4-7,9H2,1H3,(H2,20,21,23)
InChIKeyADWUDBYYIKQDCA-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.12
Rot. Bonds3

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

1-(4-hydroxycyclohexyl)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 99826064) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 1-(4-hydroxycyclohexyl)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(4-hydroxycyclohexyl)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID99826064
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name1-(4-hydroxycyclohexyl)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]urea
SMILESCc1cc(C(F)(F)F)ccc1CNC(=O)NC1CCC(O)CC1
InChIInChI=1S/C16H21F3N2O2/c1-10-8-12(16(17,18)19)3-2-11(10)9-20-15(23)21-13-4-6-14(22)7-5-13/h2-3,8,13-14,22H,4-7,9H2,1H3,(H2,20,21,23)
InChIKeyADWUDBYYIKQDCA-UHFFFAOYSA-N
XLogP3.12
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxycyclohexyl)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(4-hydroxycyclohexyl)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]urea (CID 99826064) is 1-(4-hydroxycyclohexyl)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(4-hydroxycyclohexyl)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(4-hydroxycyclohexyl)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]urea is Cc1cc(C(F)(F)F)ccc1CNC(=O)NC1CCC(O)CC1.
What is the InChIKey of 1-(4-hydroxycyclohexyl)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is ADWUDBYYIKQDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-10-8-12(16(17,18)19)3-2-11(10)9-20-15(23)21-13-4-6-14(22)7-5-13/h2-3,8,13-14,22H,4-7,9H2,1H3,(H2,20,21,23).
What are the key properties of 1-(4-hydroxycyclohexyl)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]urea?
1-(4-hydroxycyclohexyl)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 330.35 g/mol, XLogP of 3.12, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxycyclohexyl)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 99826064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).