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

C10H15F3N2O3S — CID 66443812

IUPAC2-[4-(3,3,3-trifluoropropylcarbamoyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)NCCC(F)(F)F
InChIInChI=1S/C10H15F3N2O3S/c11-10(12,13)1-2-14-9(18)15-3-4-19-6-7(15)5-8(16)17/h7H,1-6H2,(H,14,18)(H,16,17)
InChIKeyQAPIEEVNEQDNKJ-UHFFFAOYSA-N
MW300.30 g/mol
LogP1.54
Rot. Bonds4

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

2-[4-(3,3,3-trifluoropropylcarbamoyl)thiomorpholin-3-yl]acetic acid (PubChem CID 66443812) has the molecular formula C10H15F3N2O3S and a molecular weight of 300.30 g/mol. Its IUPAC name is 2-[4-(3,3,3-trifluoropropylcarbamoyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3,3,3-trifluoropropylcarbamoyl)thiomorpholin-3-yl]acetic acid
PubChem CID66443812
Molecular FormulaC10H15F3N2O3S
Molecular Weight300.30 g/mol
Exact Mass300.08
IUPAC Name2-[4-(3,3,3-trifluoropropylcarbamoyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)NCCC(F)(F)F
InChIInChI=1S/C10H15F3N2O3S/c11-10(12,13)1-2-14-9(18)15-3-4-19-6-7(15)5-8(16)17/h7H,1-6H2,(H,14,18)(H,16,17)
InChIKeyQAPIEEVNEQDNKJ-UHFFFAOYSA-N
XLogP1.54
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[3-(cyclopropylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66445327
2-[4-(4-methylpentylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 66445368
2-[4-[(1-methylcyclopentyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66420191
2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444189
2-[4-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 79558482
2-[4-(2-thiophen-2-ylethylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 66443935
2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 103309230
2-[4-[2-(dimethylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444010
2-[4-(2,2,2-trifluoroethyl)thiomorpholin-3-yl]acetic acid
CID 66444400
2-[4-[4-(3,3,3-trifluoropropyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 120520719
2-[4-[(2-methylcyclohexyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66443005
2-[4-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 106403160

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3,3-trifluoropropylcarbamoyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(3,3,3-trifluoropropylcarbamoyl)thiomorpholin-3-yl]acetic acid (CID 66443812) is 2-[4-(3,3,3-trifluoropropylcarbamoyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3,3,3-trifluoropropylcarbamoyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3,3,3-trifluoropropylcarbamoyl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)NCCC(F)(F)F.
What is the InChIKey of 2-[4-(3,3,3-trifluoropropylcarbamoyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is QAPIEEVNEQDNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O3S/c11-10(12,13)1-2-14-9(18)15-3-4-19-6-7(15)5-8(16)17/h7H,1-6H2,(H,14,18)(H,16,17).
What are the key properties of 2-[4-(3,3,3-trifluoropropylcarbamoyl)thiomorpholin-3-yl]acetic acid?
2-[4-(3,3,3-trifluoropropylcarbamoyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 300.30 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3,3-trifluoropropylcarbamoyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66443812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).