N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide

C13H22F3NO3 — CID 106834436

IUPACN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCCC(CO)(CO)NC(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO3/c1-2-12(7-18,8-19)17-11(20)9-3-5-10(6-4-9)13(14,15)16/h9-10,18-19H,2-8H2,1H3,(H,17,20)
InChIKeyWIMOJBUPARMGLW-UHFFFAOYSA-N
MW297.32 g/mol
LogP1.60
Rot. Bonds5

About N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide

N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 106834436) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID106834436
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCCC(CO)(CO)NC(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO3/c1-2-12(7-18,8-19)17-11(20)9-3-5-10(6-4-9)13(14,15)16/h9-10,18-19H,2-8H2,1H3,(H,17,20)
InChIKeyWIMOJBUPARMGLW-UHFFFAOYSA-N
XLogP1.60
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide (CID 106834436) is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide is CCC(CO)(CO)NC(=O)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is WIMOJBUPARMGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-2-12(7-18,8-19)17-11(20)9-3-5-10(6-4-9)13(14,15)16/h9-10,18-19H,2-8H2,1H3,(H,17,20).
What are the key properties of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 297.32 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 106834436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).