[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

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Related Compounds

[1-[4-(1,1-difluoro-2-methoxyethyl)-4-hydroxycyclohexyl]-2-methylpropan-2-yl]carbamic acid
CID 175578019
2-chloro-N-[1-(4,4-difluorocyclohexyl)-2-methylpropan-2-yl]acetamide
CID 67530857
[1-[(3R)-5,5-dimethylpiperidin-3-yl]-2-methylpropan-2-yl]carbamic acid
CID 175173209
[1-[1-(2-hydroxy-2-methylpropyl)-6-(trifluoromethyl)piperidin-3-yl]-2-methylpropan-2-yl]carbamic acid
CID 175578036
[(4S)-6-cyclopropyl-4-(hydroxymethyl)-2-methylhexan-2-yl]carbamic acid
CID 175255994
[1-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-2-yl]carbamic acid
CID 175542912
[4-(2,2-difluoropropylamino)cyclohexyl]carbamic acid
CID 175970805
[1-(2-hydroxyethoxy)-2-methylpropan-2-yl]carbamic acid
CID 87536176
(5-hydroxy-2,4,4-trimethylpentan-2-yl)carbamic acid
CID 88951304
[4-(4,4-difluoropiperidin-1-yl)-2-methylbutan-2-yl]carbamic acid
CID 91414119
3-[3-fluoro-3-(trifluoromethyl)cyclohexyl]-2,2-dimethylpropanoic acid
CID 84738712
methyl (2S)-5-cyclopropyl-4,4-difluoro-2-(phenylmethoxycarbonylamino)pentanoate
CID 58350203

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).