N-[[3-chloro-2-(hydroxymethyl)-5-methylphenyl]methyl]-3,3,3-trifluoropropanamide

C12H13ClF3NO2 — CID 167066286

IUPACN-[[3-chloro-2-(hydroxymethyl)-5-methylphenyl]methyl]-3,3,3-trifluoropropanamide
SMILESCc1cc(Cl)c(CO)c(CNC(=O)CC(F)(F)F)c1
InChIInChI=1S/C12H13ClF3NO2/c1-7-2-8(9(6-18)10(13)3-7)5-17-11(19)4-12(14,15)16/h2-3,18H,4-6H2,1H3,(H,17,19)
InChIKeyPYLBXGSLTOPEDQ-UHFFFAOYSA-N
MW295.69 g/mol
LogP2.71
Rot. Bonds4

About N-[[3-chloro-2-(hydroxymethyl)-5-methylphenyl]methyl]-3,3,3-trifluoropropanamide

N-[[3-chloro-2-(hydroxymethyl)-5-methylphenyl]methyl]-3,3,3-trifluoropropanamide (PubChem CID 167066286) has the molecular formula C12H13ClF3NO2 and a molecular weight of 295.69 g/mol. Its IUPAC name is N-[[3-chloro-2-(hydroxymethyl)-5-methylphenyl]methyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[[3-chloro-2-(hydroxymethyl)-5-methylphenyl]methyl]-3,3,3-trifluoropropanamide
PubChem CID167066286
Molecular FormulaC12H13ClF3NO2
Molecular Weight295.69 g/mol
Exact Mass295.06
IUPAC NameN-[[3-chloro-2-(hydroxymethyl)-5-methylphenyl]methyl]-3,3,3-trifluoropropanamide
SMILESCc1cc(Cl)c(CO)c(CNC(=O)CC(F)(F)F)c1
InChIInChI=1S/C12H13ClF3NO2/c1-7-2-8(9(6-18)10(13)3-7)5-17-11(19)4-12(14,15)16/h2-3,18H,4-6H2,1H3,(H,17,19)
InChIKeyPYLBXGSLTOPEDQ-UHFFFAOYSA-N
XLogP2.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-2-(hydroxymethyl)-5-methylphenyl]methyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[[3-chloro-2-(hydroxymethyl)-5-methylphenyl]methyl]-3,3,3-trifluoropropanamide (CID 167066286) is N-[[3-chloro-2-(hydroxymethyl)-5-methylphenyl]methyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[[3-chloro-2-(hydroxymethyl)-5-methylphenyl]methyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[[3-chloro-2-(hydroxymethyl)-5-methylphenyl]methyl]-3,3,3-trifluoropropanamide is Cc1cc(Cl)c(CO)c(CNC(=O)CC(F)(F)F)c1.
What is the InChIKey of N-[[3-chloro-2-(hydroxymethyl)-5-methylphenyl]methyl]-3,3,3-trifluoropropanamide?
The InChIKey is PYLBXGSLTOPEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO2/c1-7-2-8(9(6-18)10(13)3-7)5-17-11(19)4-12(14,15)16/h2-3,18H,4-6H2,1H3,(H,17,19).
What are the key properties of N-[[3-chloro-2-(hydroxymethyl)-5-methylphenyl]methyl]-3,3,3-trifluoropropanamide?
N-[[3-chloro-2-(hydroxymethyl)-5-methylphenyl]methyl]-3,3,3-trifluoropropanamide has a molecular weight of 295.69 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-2-(hydroxymethyl)-5-methylphenyl]methyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 167066286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).