N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]thiolane-2-carboxamide

C12H19F2NO2S — CID 154842835

IUPACN-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]thiolane-2-carboxamide
SMILESO=C(NCC1(O)CCC(F)(F)CC1)C1CCCS1
InChIInChI=1S/C12H19F2NO2S/c13-12(14)5-3-11(17,4-6-12)8-15-10(16)9-2-1-7-18-9/h9,17H,1-8H2,(H,15,16)
InChIKeyXMABLHVBQKIGRP-UHFFFAOYSA-N
MW279.35 g/mol
LogP1.94
Rot. Bonds3

About N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]thiolane-2-carboxamide

N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]thiolane-2-carboxamide (PubChem CID 154842835) has the molecular formula C12H19F2NO2S and a molecular weight of 279.35 g/mol. Its IUPAC name is N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]thiolane-2-carboxamide.

Molecular Properties

Compound NameN-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]thiolane-2-carboxamide
PubChem CID154842835
Molecular FormulaC12H19F2NO2S
Molecular Weight279.35 g/mol
Exact Mass279.11
IUPAC NameN-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]thiolane-2-carboxamide
SMILESO=C(NCC1(O)CCC(F)(F)CC1)C1CCCS1
InChIInChI=1S/C12H19F2NO2S/c13-12(14)5-3-11(17,4-6-12)8-15-10(16)9-2-1-7-18-9/h9,17H,1-8H2,(H,15,16)
InChIKeyXMABLHVBQKIGRP-UHFFFAOYSA-N
XLogP1.94
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]thiolane-2-carboxamide?
The IUPAC name of N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]thiolane-2-carboxamide (CID 154842835) is N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]thiolane-2-carboxamide.
What is the SMILES notation for N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]thiolane-2-carboxamide?
The canonical SMILES for N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]thiolane-2-carboxamide is O=C(NCC1(O)CCC(F)(F)CC1)C1CCCS1.
What is the InChIKey of N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]thiolane-2-carboxamide?
The InChIKey is XMABLHVBQKIGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO2S/c13-12(14)5-3-11(17,4-6-12)8-15-10(16)9-2-1-7-18-9/h9,17H,1-8H2,(H,15,16).
What are the key properties of N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]thiolane-2-carboxamide?
N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]thiolane-2-carboxamide has a molecular weight of 279.35 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]thiolane-2-carboxamide is sourced from PubChem (CID 154842835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).