2-[4-[4-(3,3,3-trifluoropropyl)benzoyl]thiomorpholin-3-yl]acetic acid

C16H18F3NO3S — CID 120520719

IUPAC2-[4-[4-(3,3,3-trifluoropropyl)benzoyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1ccc(CCC(F)(F)F)cc1
InChIInChI=1S/C16H18F3NO3S/c17-16(18,19)6-5-11-1-3-12(4-2-11)15(23)20-7-8-24-10-13(20)9-14(21)22/h1-4,13H,5-10H2,(H,21,22)
InChIKeyQJYGRJSNKXEEKI-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.21
Rot. Bonds5

About 2-[4-[4-(3,3,3-trifluoropropyl)benzoyl]thiomorpholin-3-yl]acetic acid

2-[4-[4-(3,3,3-trifluoropropyl)benzoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 120520719) has the molecular formula C16H18F3NO3S and a molecular weight of 361.39 g/mol. Its IUPAC name is 2-[4-[4-(3,3,3-trifluoropropyl)benzoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(3,3,3-trifluoropropyl)benzoyl]thiomorpholin-3-yl]acetic acid
PubChem CID120520719
Molecular FormulaC16H18F3NO3S
Molecular Weight361.39 g/mol
Exact Mass361.10
IUPAC Name2-[4-[4-(3,3,3-trifluoropropyl)benzoyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1ccc(CCC(F)(F)F)cc1
InChIInChI=1S/C16H18F3NO3S/c17-16(18,19)6-5-11-1-3-12(4-2-11)15(23)20-7-8-24-10-13(20)9-14(21)22/h1-4,13H,5-10H2,(H,21,22)
InChIKeyQJYGRJSNKXEEKI-UHFFFAOYSA-N
XLogP3.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[4-(phenoxymethyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210867
2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119211027
2-[4-(4-phenylmethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 119210082
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224
2-[4-(pyridazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113352819
2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 107702692
2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid
CID 107971553
2-[4-[4-(2-oxoimidazolidin-1-yl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210102
2-[4-(3,3,3-trifluoropropylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 66443812
2-[4-[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210511
2-[4-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119211050
methyl 2-[(3R)-4-(4-ethylbenzoyl)thiomorpholin-3-yl]acetate
CID 97215675

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,3,3-trifluoropropyl)benzoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[4-(3,3,3-trifluoropropyl)benzoyl]thiomorpholin-3-yl]acetic acid (CID 120520719) is 2-[4-[4-(3,3,3-trifluoropropyl)benzoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(3,3,3-trifluoropropyl)benzoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(3,3,3-trifluoropropyl)benzoyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)c1ccc(CCC(F)(F)F)cc1.
What is the InChIKey of 2-[4-[4-(3,3,3-trifluoropropyl)benzoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is QJYGRJSNKXEEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3S/c17-16(18,19)6-5-11-1-3-12(4-2-11)15(23)20-7-8-24-10-13(20)9-14(21)22/h1-4,13H,5-10H2,(H,21,22).
What are the key properties of 2-[4-[4-(3,3,3-trifluoropropyl)benzoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[4-(3,3,3-trifluoropropyl)benzoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 361.39 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,3,3-trifluoropropyl)benzoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 120520719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).