1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea

C15H27F3N2O2 — CID 98290084

IUPAC1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea
SMILESCC(C)(C)C[C@@H](NC(=O)NC1CCC(CO)CC1)C(F)(F)F
InChIInChI=1S/C15H27F3N2O2/c1-14(2,3)8-12(15(16,17)18)20-13(22)19-11-6-4-10(9-21)5-7-11/h10-12,21H,4-9H2,1-3H3,(H2,19,20,22)/t10?,11?,12-/m1/s1
InChIKeyNGBPCOAQTOAJIQ-HTAVTVPLSA-N
MW324.39 g/mol
LogP3.20
Rot. Bonds4

About 1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea

1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea (PubChem CID 98290084) has the molecular formula C15H27F3N2O2 and a molecular weight of 324.39 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea
PubChem CID98290084
Molecular FormulaC15H27F3N2O2
Molecular Weight324.39 g/mol
Exact Mass324.20
IUPAC Name1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea
SMILESCC(C)(C)C[C@@H](NC(=O)NC1CCC(CO)CC1)C(F)(F)F
InChIInChI=1S/C15H27F3N2O2/c1-14(2,3)8-12(15(16,17)18)20-13(22)19-11-6-4-10(9-21)5-7-11/h10-12,21H,4-9H2,1-3H3,(H2,19,20,22)/t10?,11?,12-/m1/s1
InChIKeyNGBPCOAQTOAJIQ-HTAVTVPLSA-N
XLogP3.20
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea?
The IUPAC name of 1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea (CID 98290084) is 1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea.
What is the SMILES notation for 1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea?
The canonical SMILES for 1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea is CC(C)(C)C[C@@H](NC(=O)NC1CCC(CO)CC1)C(F)(F)F.
What is the InChIKey of 1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea?
The InChIKey is NGBPCOAQTOAJIQ-HTAVTVPLSA-N. The full InChI is InChI=1S/C15H27F3N2O2/c1-14(2,3)8-12(15(16,17)18)20-13(22)19-11-6-4-10(9-21)5-7-11/h10-12,21H,4-9H2,1-3H3,(H2,19,20,22)/t10?,11?,12-/m1/s1.
What are the key properties of 1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea?
1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea has a molecular weight of 324.39 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)cyclohexyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea is sourced from PubChem (CID 98290084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).