[1-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]carbamic acid

C13H22F3NO3 — CID 175577929

IUPAC[1-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]carbamic acid
SMILESCC(C)(CC1CCC(CO)(C(F)(F)F)CC1)NC(=O)O
InChIInChI=1S/C13H22F3NO3/c1-11(2,17-10(19)20)7-9-3-5-12(8-18,6-4-9)13(14,15)16/h9,17-18H,3-8H2,1-2H3,(H,19,20)
InChIKeyNVONDGSMLADCTC-UHFFFAOYSA-N
MW297.32 g/mol
LogP3.15
Rot. Bonds4

About [1-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]carbamic acid

[1-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]carbamic acid (PubChem CID 175577929) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is [1-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]carbamic acid
PubChem CID175577929
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Name[1-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]carbamic acid
SMILESCC(C)(CC1CCC(CO)(C(F)(F)F)CC1)NC(=O)O
InChIInChI=1S/C13H22F3NO3/c1-11(2,17-10(19)20)7-9-3-5-12(8-18,6-4-9)13(14,15)16/h9,17-18H,3-8H2,1-2H3,(H,19,20)
InChIKeyNVONDGSMLADCTC-UHFFFAOYSA-N
XLogP3.15
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [1-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]carbamic acid?
The IUPAC name of [1-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]carbamic acid (CID 175577929) is [1-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]carbamic acid?
The canonical SMILES for [1-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]carbamic acid is CC(C)(CC1CCC(CO)(C(F)(F)F)CC1)NC(=O)O.
What is the InChIKey of [1-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]carbamic acid?
The InChIKey is NVONDGSMLADCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-11(2,17-10(19)20)7-9-3-5-12(8-18,6-4-9)13(14,15)16/h9,17-18H,3-8H2,1-2H3,(H,19,20).
What are the key properties of [1-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]carbamic acid?
[1-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]carbamic acid has a molecular weight of 297.32 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]carbamic acid is sourced from PubChem (CID 175577929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).