4-(1-aminoethyl)-2-chloro-6-fluorobenzene-1,3-diol

C8H9ClFNO2 — CID 84778822

IUPAC4-(1-aminoethyl)-2-chloro-6-fluorobenzene-1,3-diol
SMILESCC(N)c1cc(F)c(O)c(Cl)c1O
InChIInChI=1S/C8H9ClFNO2/c1-3(11)4-2-5(10)8(13)6(9)7(4)12/h2-3,12-13H,11H2,1H3
InChIKeyIMDCVDYPQQXXTP-UHFFFAOYSA-N
MW205.62 g/mol
LogP1.91
Rot. Bonds1

About 4-(1-aminoethyl)-2-chloro-6-fluorobenzene-1,3-diol

4-(1-aminoethyl)-2-chloro-6-fluorobenzene-1,3-diol (PubChem CID 84778822) has the molecular formula C8H9ClFNO2 and a molecular weight of 205.62 g/mol. Its IUPAC name is 4-(1-aminoethyl)-2-chloro-6-fluorobenzene-1,3-diol.

Molecular Properties

Compound Name4-(1-aminoethyl)-2-chloro-6-fluorobenzene-1,3-diol
PubChem CID84778822
Molecular FormulaC8H9ClFNO2
Molecular Weight205.62 g/mol
Exact Mass205.03
IUPAC Name4-(1-aminoethyl)-2-chloro-6-fluorobenzene-1,3-diol
SMILESCC(N)c1cc(F)c(O)c(Cl)c1O
InChIInChI=1S/C8H9ClFNO2/c1-3(11)4-2-5(10)8(13)6(9)7(4)12/h2-3,12-13H,11H2,1H3
InChIKeyIMDCVDYPQQXXTP-UHFFFAOYSA-N
XLogP1.91
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.62
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-(1-amino-2-hydroxyethyl)-2-chloro-6-fluorobenzene-1,3-diol
CID 84788284
2-[(1R)-1-aminoethyl]-4,6-difluorophenol
CID 130688365
2-[(1S)-1-aminoethyl]-4,6-difluorophenol
CID 55255860
2-[(1S)-1-aminoethyl]-4-bromo-6-fluorophenol
CID 130713722
2-[(1R)-1-aminoethyl]-4,5-difluorophenol
CID 55275252
1-(3-chloro-5-fluoro-2,4-dimethylphenyl)ethanamine
CID 84776597
3-[(1R)-1-aminoethyl]-5-fluoro-4-hydroxybenzoic acid
CID 55274678
6-(1-aminoethyl)-2,4-difluoro-3-methylsulfonylphenol
CID 117380581
2-(1-aminoethyl)-6-fluoro-4-nitrophenol
CID 117289050
1-(3-chloro-5-fluoro-2,4-dimethoxyphenyl)ethanamine
CID 84796637
2-[(1S)-1-aminoethyl]-4,6-dichlorophenol;hydrochloride
CID 171217209
2-[(1S)-1-aminoethyl]-6-bromo-4-chlorophenol
CID 130783623

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethyl)-2-chloro-6-fluorobenzene-1,3-diol?
The IUPAC name of 4-(1-aminoethyl)-2-chloro-6-fluorobenzene-1,3-diol (CID 84778822) is 4-(1-aminoethyl)-2-chloro-6-fluorobenzene-1,3-diol.
What is the SMILES notation for 4-(1-aminoethyl)-2-chloro-6-fluorobenzene-1,3-diol?
The canonical SMILES for 4-(1-aminoethyl)-2-chloro-6-fluorobenzene-1,3-diol is CC(N)c1cc(F)c(O)c(Cl)c1O.
What is the InChIKey of 4-(1-aminoethyl)-2-chloro-6-fluorobenzene-1,3-diol?
The InChIKey is IMDCVDYPQQXXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFNO2/c1-3(11)4-2-5(10)8(13)6(9)7(4)12/h2-3,12-13H,11H2,1H3.
What are the key properties of 4-(1-aminoethyl)-2-chloro-6-fluorobenzene-1,3-diol?
4-(1-aminoethyl)-2-chloro-6-fluorobenzene-1,3-diol has a molecular weight of 205.62 g/mol, XLogP of 1.91, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethyl)-2-chloro-6-fluorobenzene-1,3-diol is sourced from PubChem (CID 84778822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).