(2-acetamido-3-hydroxyphenyl)arsonic acid;2-[2-(trifluoromethyl)cyclohexyl]acetic acid

C17H23AsF3NO7 — CID 162235594

IUPAC(2-acetamido-3-hydroxyphenyl)arsonic acid;2-[2-(trifluoromethyl)cyclohexyl]acetic acid
SMILESCC(=O)Nc1c(O)cccc1[As](=O)(O)O.O=C(O)CC1CCCCC1C(F)(F)F
InChIInChI=1S/C9H13F3O2.C8H10AsNO5/c10-9(11,12)7-4-2-1-3-6(7)5-8(13)14;1-5(11)10-8-6(9(13,14)15)3-2-4-7(8)12/h6-7H,1-5H2,(H,13,14);2-4,12H,1H3,(H,10,11)(H2,13,14,15)
InChIKeyZVZYACJKRZVYRN-UHFFFAOYSA-N
MW485.29 g/mol
LogP1.74
Rot. Bonds4

About (2-acetamido-3-hydroxyphenyl)arsonic acid;2-[2-(trifluoromethyl)cyclohexyl]acetic acid

(2-acetamido-3-hydroxyphenyl)arsonic acid;2-[2-(trifluoromethyl)cyclohexyl]acetic acid (PubChem CID 162235594) has the molecular formula C17H23AsF3NO7 and a molecular weight of 485.29 g/mol. Its IUPAC name is (2-acetamido-3-hydroxyphenyl)arsonic acid;2-[2-(trifluoromethyl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name(2-acetamido-3-hydroxyphenyl)arsonic acid;2-[2-(trifluoromethyl)cyclohexyl]acetic acid
PubChem CID162235594
Molecular FormulaC17H23AsF3NO7
Molecular Weight485.29 g/mol
Exact Mass485.06
IUPAC Name(2-acetamido-3-hydroxyphenyl)arsonic acid;2-[2-(trifluoromethyl)cyclohexyl]acetic acid
SMILESCC(=O)Nc1c(O)cccc1[As](=O)(O)O.O=C(O)CC1CCCCC1C(F)(F)F
InChIInChI=1S/C9H13F3O2.C8H10AsNO5/c10-9(11,12)7-4-2-1-3-6(7)5-8(13)14;1-5(11)10-8-6(9(13,14)15)3-2-4-7(8)12/h6-7H,1-5H2,(H,13,14);2-4,12H,1H3,(H,10,11)(H2,13,14,15)
InChIKeyZVZYACJKRZVYRN-UHFFFAOYSA-N
XLogP1.74
TPSA144.16 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.29
LogP ≤ 51.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2-acetamido-3-hydroxyphenyl)arsonic acid;3-(2-phenylethenyl)benzoic acid
CID 175248281
(3-acetamido-2-hydroxyphenyl)arsonic acid
CID 154325288
4-[[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid
CID 122034425
(2-acetamido-3-hydroxyphenyl)arsonic acid;diethyl 2-[2-[4-(2-chloroacetyl)phenyl]ethenyl]propanedioate
CID 174759192
2-[(1S,2R)-2-hydroxycyclopentyl]acetic acid
CID 22800145
(2S)-1-ethyl-2-(trifluoromethyl)cyclohexane
CID 135256943
sodium;(5-acetamido-2-hydroxyphenyl)arsonic acid;benzoic acid;hydride
CID 174378111
(4-acetamido-2-hydroxyphenyl)arsonic acid;3-ethylbenzoic acid
CID 174637545
2-[(2R,3S)-1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-3-yl]acetic acid
CID 125458157
N-[3-(methylaminomethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 119441053
N-propyl-N'-[[2-(trifluoromethyl)cyclohexyl]methyl]ethane-1,2-diamine
CID 113433966
2-[(1R,2S)-2-methylcyclohexyl]acetic acid
CID 41097348

Frequently Asked Questions

What is the IUPAC name of (2-acetamido-3-hydroxyphenyl)arsonic acid;2-[2-(trifluoromethyl)cyclohexyl]acetic acid?
The IUPAC name of (2-acetamido-3-hydroxyphenyl)arsonic acid;2-[2-(trifluoromethyl)cyclohexyl]acetic acid (CID 162235594) is (2-acetamido-3-hydroxyphenyl)arsonic acid;2-[2-(trifluoromethyl)cyclohexyl]acetic acid.
What is the SMILES notation for (2-acetamido-3-hydroxyphenyl)arsonic acid;2-[2-(trifluoromethyl)cyclohexyl]acetic acid?
The canonical SMILES for (2-acetamido-3-hydroxyphenyl)arsonic acid;2-[2-(trifluoromethyl)cyclohexyl]acetic acid is CC(=O)Nc1c(O)cccc1[As](=O)(O)O.O=C(O)CC1CCCCC1C(F)(F)F.
What is the InChIKey of (2-acetamido-3-hydroxyphenyl)arsonic acid;2-[2-(trifluoromethyl)cyclohexyl]acetic acid?
The InChIKey is ZVZYACJKRZVYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2.C8H10AsNO5/c10-9(11,12)7-4-2-1-3-6(7)5-8(13)14;1-5(11)10-8-6(9(13,14)15)3-2-4-7(8)12/h6-7H,1-5H2,(H,13,14);2-4,12H,1H3,(H,10,11)(H2,13,14,15).
What are the key properties of (2-acetamido-3-hydroxyphenyl)arsonic acid;2-[2-(trifluoromethyl)cyclohexyl]acetic acid?
(2-acetamido-3-hydroxyphenyl)arsonic acid;2-[2-(trifluoromethyl)cyclohexyl]acetic acid has a molecular weight of 485.29 g/mol, XLogP of 1.74, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-3-hydroxyphenyl)arsonic acid;2-[2-(trifluoromethyl)cyclohexyl]acetic acid is sourced from PubChem (CID 162235594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).