2-[1-(4,4,4-trifluorobutylsulfonyl)azetidin-3-yl]acetic acid

C9H14F3NO4S — CID 83068106

IUPAC2-[1-(4,4,4-trifluorobutylsulfonyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C9H14F3NO4S/c10-9(11,12)2-1-3-18(16,17)13-5-7(6-13)4-8(14)15/h7H,1-6H2,(H,14,15)
InChIKeyZPTBSAWOUKQADC-UHFFFAOYSA-N
MW289.28 g/mol
LogP1.07
Rot. Bonds6

About 2-[1-(4,4,4-trifluorobutylsulfonyl)azetidin-3-yl]acetic acid

2-[1-(4,4,4-trifluorobutylsulfonyl)azetidin-3-yl]acetic acid (PubChem CID 83068106) has the molecular formula C9H14F3NO4S and a molecular weight of 289.28 g/mol. Its IUPAC name is 2-[1-(4,4,4-trifluorobutylsulfonyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4,4,4-trifluorobutylsulfonyl)azetidin-3-yl]acetic acid
PubChem CID83068106
Molecular FormulaC9H14F3NO4S
Molecular Weight289.28 g/mol
Exact Mass289.06
IUPAC Name2-[1-(4,4,4-trifluorobutylsulfonyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C9H14F3NO4S/c10-9(11,12)2-1-3-18(16,17)13-5-7(6-13)4-8(14)15/h7H,1-6H2,(H,14,15)
InChIKeyZPTBSAWOUKQADC-UHFFFAOYSA-N
XLogP1.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(Difluoromethylsulfonyl)azetidin-3-yl]acetic acid
CID 64617430
2-[1-(Trifluoromethylsulfonyl)azetidin-3-yl]acetic acid
CID 64618813
4-[Methyl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid
CID 83068099
1-(4,4,4-Trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid
CID 83068475
1-(4,4,4-Trifluorobutylsulfonyl)azetidine-3-carboxylic acid
CID 83068769
2-[1-(4,4,4-Trifluorobutylsulfonyl)azetidin-3-yl]propanoic acid
CID 113551588
2-[1-(Trifluoromethylsulfonyl)azetidin-3-yl]propanoic acid
CID 116681731
2-[1-(Difluoromethylsulfonyl)azetidin-3-yl]propanoic acid
CID 116681780
2-[1-[(3,3-Difluorocyclobutyl)methylsulfonyl]azetidin-3-yl]propanoic acid
CID 146108642
2-[1-[[1-(Difluoromethyl)cyclopentyl]methylsulfonyl]azetidin-3-yl]acetic acid
CID 166279275
2-(1-Tert-butylsulfonylazetidin-3-yl)acetic acid
CID 64616611
2-[1-(3-Methoxy-3-oxopropyl)sulfonylazetidin-3-yl]acetic acid
CID 64616613

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,4,4-trifluorobutylsulfonyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(4,4,4-trifluorobutylsulfonyl)azetidin-3-yl]acetic acid (CID 83068106) is 2-[1-(4,4,4-trifluorobutylsulfonyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4,4,4-trifluorobutylsulfonyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4,4,4-trifluorobutylsulfonyl)azetidin-3-yl]acetic acid is O=C(O)CC1CN(S(=O)(=O)CCCC(F)(F)F)C1.
What is the InChIKey of 2-[1-(4,4,4-trifluorobutylsulfonyl)azetidin-3-yl]acetic acid?
The InChIKey is ZPTBSAWOUKQADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4S/c10-9(11,12)2-1-3-18(16,17)13-5-7(6-13)4-8(14)15/h7H,1-6H2,(H,14,15).
What are the key properties of 2-[1-(4,4,4-trifluorobutylsulfonyl)azetidin-3-yl]acetic acid?
2-[1-(4,4,4-trifluorobutylsulfonyl)azetidin-3-yl]acetic acid has a molecular weight of 289.28 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,4,4-trifluorobutylsulfonyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 83068106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).