2-[4-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]thiomorpholin-3-yl]acetic acid

C15H22F3NO3S — CID 120520574

IUPAC2-[4-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C15H22F3NO3S/c16-15(17,18)11-3-1-10(2-4-11)7-13(20)19-5-6-23-9-12(19)8-14(21)22/h10-12H,1-9H2,(H,21,22)
InChIKeyMLTIAIXASNFJNV-UHFFFAOYSA-N
MW353.41 g/mol
LogP3.16
Rot. Bonds4

About 2-[4-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]thiomorpholin-3-yl]acetic acid

2-[4-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]thiomorpholin-3-yl]acetic acid (PubChem CID 120520574) has the molecular formula C15H22F3NO3S and a molecular weight of 353.41 g/mol. Its IUPAC name is 2-[4-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]thiomorpholin-3-yl]acetic acid
PubChem CID120520574
Molecular FormulaC15H22F3NO3S
Molecular Weight353.41 g/mol
Exact Mass353.13
IUPAC Name2-[4-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C15H22F3NO3S/c16-15(17,18)11-3-1-10(2-4-11)7-13(20)19-5-6-23-9-12(19)8-14(21)22/h10-12H,1-9H2,(H,21,22)
InChIKeyMLTIAIXASNFJNV-UHFFFAOYSA-N
XLogP3.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]thiomorpholin-3-yl]acetic acid (CID 120520574) is 2-[4-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)CC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is MLTIAIXASNFJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO3S/c16-15(17,18)11-3-1-10(2-4-11)7-13(20)19-5-6-23-9-12(19)8-14(21)22/h10-12H,1-9H2,(H,21,22).
What are the key properties of 2-[4-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]thiomorpholin-3-yl]acetic acid?
2-[4-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 353.41 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 120520574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).