2-[2-amino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid

C11H9F7N2O2S — CID 21238945

IUPAC2-[2-amino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid
SMILESNc1cc(SC(F)(F)C(F)(F)C(F)(F)F)ccc1NCC(=O)O
InChIInChI=1S/C11H9F7N2O2S/c12-9(13,10(14,15)16)11(17,18)23-5-1-2-7(6(19)3-5)20-4-8(21)22/h1-3,20H,4,19H2,(H,21,22)
InChIKeyVQTAXNCVGNXRGJ-UHFFFAOYSA-N
MW366.26 g/mol
LogP3.65
Rot. Bonds6

About 2-[2-amino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid

2-[2-amino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid (PubChem CID 21238945) has the molecular formula C11H9F7N2O2S and a molecular weight of 366.26 g/mol. Its IUPAC name is 2-[2-amino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[2-amino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid
PubChem CID21238945
Molecular FormulaC11H9F7N2O2S
Molecular Weight366.26 g/mol
Exact Mass366.03
IUPAC Name2-[2-amino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid
SMILESNc1cc(SC(F)(F)C(F)(F)C(F)(F)F)ccc1NCC(=O)O
InChIInChI=1S/C11H9F7N2O2S/c12-9(13,10(14,15)16)11(17,18)23-5-1-2-7(6(19)3-5)20-4-8(21)22/h1-3,20H,4,19H2,(H,21,22)
InChIKeyVQTAXNCVGNXRGJ-UHFFFAOYSA-N
XLogP3.65
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2,6-diamino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid
CID 21238960
2-(2-amino-4-methylanilino)acetic acid
CID 62253680
2-(2-amino-4-bromoanilino)acetic acid
CID 62253312
2-[4-(2-fluoropropan-2-yl)-2-methylanilino]acetic acid
CID 115034955
2,6-difluoro-N-[[2-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]carbamoyl]benzamide
CID 23034816
3-amino-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid
CID 60989275
2-[5-amino-2-(aminomethyl)anilino]acetic acid
CID 174506358
2-[2-fluoro-4-(fluoromethyl)anilino]acetic acid
CID 115022150
2-(2-amino-4-fluoroanilino)-N-tert-butylacetamide
CID 115355980
2-[2-(trifluoromethyl)anilino]acetic acid
CID 21238931
3-amino-4-[(2-amino-2-oxoethyl)amino]benzamide
CID 43448331
2-(2-amino-4-methylanilino)acetamide
CID 43349420

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid?
The IUPAC name of 2-[2-amino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid (CID 21238945) is 2-[2-amino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid.
What is the SMILES notation for 2-[2-amino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid?
The canonical SMILES for 2-[2-amino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid is Nc1cc(SC(F)(F)C(F)(F)C(F)(F)F)ccc1NCC(=O)O.
What is the InChIKey of 2-[2-amino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid?
The InChIKey is VQTAXNCVGNXRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F7N2O2S/c12-9(13,10(14,15)16)11(17,18)23-5-1-2-7(6(19)3-5)20-4-8(21)22/h1-3,20H,4,19H2,(H,21,22).
What are the key properties of 2-[2-amino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid?
2-[2-amino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid has a molecular weight of 366.26 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid is sourced from PubChem (CID 21238945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).