4-(1-amino-2-fluoropropan-2-yl)benzene-1,2-diol

C9H12FNO2 — CID 105425989

IUPAC4-(1-amino-2-fluoropropan-2-yl)benzene-1,2-diol
SMILESCC(F)(CN)c1ccc(O)c(O)c1
InChIInChI=1S/C9H12FNO2/c1-9(10,5-11)6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3
InChIKeyWZXDOTQPVYHJDE-UHFFFAOYSA-N
MW185.20 g/mol
LogP1.24
Rot. Bonds2

About 4-(1-amino-2-fluoropropan-2-yl)benzene-1,2-diol

4-(1-amino-2-fluoropropan-2-yl)benzene-1,2-diol (PubChem CID 105425989) has the molecular formula C9H12FNO2 and a molecular weight of 185.20 g/mol. Its IUPAC name is 4-(1-amino-2-fluoropropan-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(1-amino-2-fluoropropan-2-yl)benzene-1,2-diol
PubChem CID105425989
Molecular FormulaC9H12FNO2
Molecular Weight185.20 g/mol
Exact Mass185.09
IUPAC Name4-(1-amino-2-fluoropropan-2-yl)benzene-1,2-diol
SMILESCC(F)(CN)c1ccc(O)c(O)c1
InChIInChI=1S/C9H12FNO2/c1-9(10,5-11)6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3
InChIKeyWZXDOTQPVYHJDE-UHFFFAOYSA-N
XLogP1.24
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-2-fluoropropan-2-yl)benzene-1,2-diol?
The IUPAC name of 4-(1-amino-2-fluoropropan-2-yl)benzene-1,2-diol (CID 105425989) is 4-(1-amino-2-fluoropropan-2-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(1-amino-2-fluoropropan-2-yl)benzene-1,2-diol?
The canonical SMILES for 4-(1-amino-2-fluoropropan-2-yl)benzene-1,2-diol is CC(F)(CN)c1ccc(O)c(O)c1.
What is the InChIKey of 4-(1-amino-2-fluoropropan-2-yl)benzene-1,2-diol?
The InChIKey is WZXDOTQPVYHJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO2/c1-9(10,5-11)6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3.
What are the key properties of 4-(1-amino-2-fluoropropan-2-yl)benzene-1,2-diol?
4-(1-amino-2-fluoropropan-2-yl)benzene-1,2-diol has a molecular weight of 185.20 g/mol, XLogP of 1.24, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-2-fluoropropan-2-yl)benzene-1,2-diol is sourced from PubChem (CID 105425989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).