2-[(1S)-1-amino-2-cyclopropylethyl]-6-chloro-3-fluorophenol

C11H13ClFNO — CID 131417981

IUPAC2-[(1S)-1-amino-2-cyclopropylethyl]-6-chloro-3-fluorophenol
SMILESN[C@@H](CC1CC1)c1c(F)ccc(Cl)c1O
InChIInChI=1S/C11H13ClFNO/c12-7-3-4-8(13)10(11(7)15)9(14)5-6-1-2-6/h3-4,6,9,15H,1-2,5,14H2/t9-/m0/s1
InChIKeyVJAYVOGNSIRQGV-VIFPVBQESA-N
MW229.68 g/mol
LogP2.98
Rot. Bonds3

About 2-[(1S)-1-amino-2-cyclopropylethyl]-6-chloro-3-fluorophenol

2-[(1S)-1-amino-2-cyclopropylethyl]-6-chloro-3-fluorophenol (PubChem CID 131417981) has the molecular formula C11H13ClFNO and a molecular weight of 229.68 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-cyclopropylethyl]-6-chloro-3-fluorophenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-cyclopropylethyl]-6-chloro-3-fluorophenol
PubChem CID131417981
Molecular FormulaC11H13ClFNO
Molecular Weight229.68 g/mol
Exact Mass229.07
IUPAC Name2-[(1S)-1-amino-2-cyclopropylethyl]-6-chloro-3-fluorophenol
SMILESN[C@@H](CC1CC1)c1c(F)ccc(Cl)c1O
InChIInChI=1S/C11H13ClFNO/c12-7-3-4-8(13)10(11(7)15)9(14)5-6-1-2-6/h3-4,6,9,15H,1-2,5,14H2/t9-/m0/s1
InChIKeyVJAYVOGNSIRQGV-VIFPVBQESA-N
XLogP2.98
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.68
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-amino-2-cyclopropylethyl]-6-chloro-3-fluorophenol;hydrochloride
CID 171259217
(1R)-1-(2-chloro-3,6-difluorophenyl)-2-cyclopropylethanamine;hydrochloride
CID 171209353
2-[(1R)-1-amino-2-cyclopropylethyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257318
2-[(R)-amino(cyclopropyl)methyl]-6-chloro-3-fluorophenol
CID 130748681
2-[(1R)-1-amino-2-cyclopropylethyl]-6-bromo-3-chlorophenol
CID 131332411
2-[(1S)-1-amino-2-cyclopropylethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253554
(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-2-cyclopropylethanamine
CID 131293734
1-(4-chloro-3-fluorophenyl)-2-cyclopropylethanamine
CID 103693328
2-cyclopropyl-1-(2,6-dichlorophenyl)ethanamine
CID 112693518
2-[(1R)-1-amino-2-cyclopropylethyl]-6-chlorophenol;hydrochloride
CID 171204746
2-[(1R)-1-amino-2,2-difluoroethyl]-6-chloro-3-fluorophenol;hydrochloride
CID 171255857
2-(1-amino-2-cyclopropylethyl)benzene-1,3-diol
CID 130061799

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-cyclopropylethyl]-6-chloro-3-fluorophenol?
The IUPAC name of 2-[(1S)-1-amino-2-cyclopropylethyl]-6-chloro-3-fluorophenol (CID 131417981) is 2-[(1S)-1-amino-2-cyclopropylethyl]-6-chloro-3-fluorophenol.
What is the SMILES notation for 2-[(1S)-1-amino-2-cyclopropylethyl]-6-chloro-3-fluorophenol?
The canonical SMILES for 2-[(1S)-1-amino-2-cyclopropylethyl]-6-chloro-3-fluorophenol is N[C@@H](CC1CC1)c1c(F)ccc(Cl)c1O.
What is the InChIKey of 2-[(1S)-1-amino-2-cyclopropylethyl]-6-chloro-3-fluorophenol?
The InChIKey is VJAYVOGNSIRQGV-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13ClFNO/c12-7-3-4-8(13)10(11(7)15)9(14)5-6-1-2-6/h3-4,6,9,15H,1-2,5,14H2/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-2-cyclopropylethyl]-6-chloro-3-fluorophenol?
2-[(1S)-1-amino-2-cyclopropylethyl]-6-chloro-3-fluorophenol has a molecular weight of 229.68 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2-cyclopropylethyl]-6-chloro-3-fluorophenol is sourced from PubChem (CID 131417981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).