2-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetic acid;hydrochloride

C11H10ClF6NO3 — CID 88650490

IUPAC2-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetic acid;hydrochloride
SMILESCl.Nc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1CC(=O)O
InChIInChI=1S/C11H9F6NO3.ClH/c12-10(13,14)9(21,11(15,16)17)6-2-1-5(3-8(19)20)7(18)4-6;/h1-2,4,21H,3,18H2,(H,19,20);1H
InChIKeyHEXBIEBJNRPSPJ-UHFFFAOYSA-N
MW353.65 g/mol
LogP2.63
Rot. Bonds3

About 2-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetic acid;hydrochloride

2-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetic acid;hydrochloride (PubChem CID 88650490) has the molecular formula C11H10ClF6NO3 and a molecular weight of 353.65 g/mol. Its IUPAC name is 2-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetic acid;hydrochloride
PubChem CID88650490
Molecular FormulaC11H10ClF6NO3
Molecular Weight353.65 g/mol
Exact Mass353.03
IUPAC Name2-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetic acid;hydrochloride
SMILESCl.Nc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1CC(=O)O
InChIInChI=1S/C11H9F6NO3.ClH/c12-10(13,14)9(21,11(15,16)17)6-2-1-5(3-8(19)20)7(18)4-6;/h1-2,4,21H,3,18H2,(H,19,20);1H
InChIKeyHEXBIEBJNRPSPJ-UHFFFAOYSA-N
XLogP2.63
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.65
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 6330703
CID 6330703
1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 631065
5-[2-[3-amino-4-(aminomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(aminomethyl)aniline
CID 150123604
2-(4-acetyl-2-aminophenyl)acetic acid
CID 23106782
2-[2-chloro-4-(1,1-difluoroethyl)phenyl]acetic acid
CID 84698117
2-[3-[2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]ethoxy]phenyl]acetic acid
CID 11619007
2-[4-[3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]propoxy]phenyl]acetic acid
CID 141137441
2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 14438707
1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;bis(prop-2-enoic acid)
CID 86739459
2-amino-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 167162361
2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]acetic acid
CID 115046288
2-(4-amino-3-propan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 89215606

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetic acid;hydrochloride?
The IUPAC name of 2-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetic acid;hydrochloride (CID 88650490) is 2-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetic acid;hydrochloride?
The canonical SMILES for 2-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetic acid;hydrochloride is Cl.Nc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1CC(=O)O.
What is the InChIKey of 2-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetic acid;hydrochloride?
The InChIKey is HEXBIEBJNRPSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6NO3.ClH/c12-10(13,14)9(21,11(15,16)17)6-2-1-5(3-8(19)20)7(18)4-6;/h1-2,4,21H,3,18H2,(H,19,20);1H.
What are the key properties of 2-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetic acid;hydrochloride?
2-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetic acid;hydrochloride has a molecular weight of 353.65 g/mol, XLogP of 2.63, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetic acid;hydrochloride is sourced from PubChem (CID 88650490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).