2-[(1S)-1,2-diaminoethyl]-4-fluoro-3-methylphenol

C9H13FN2O — CID 130618119

IUPAC2-[(1S)-1,2-diaminoethyl]-4-fluoro-3-methylphenol
SMILESCc1c(F)ccc(O)c1[C@H](N)CN
InChIInChI=1S/C9H13FN2O/c1-5-6(10)2-3-8(13)9(5)7(12)4-11/h2-3,7,13H,4,11-12H2,1H3/t7-/m1/s1
InChIKeyLWLFKBVXEFGDIJ-SSDOTTSWSA-N
MW184.21 g/mol
LogP0.80
Rot. Bonds2

About 2-[(1S)-1,2-diaminoethyl]-4-fluoro-3-methylphenol

2-[(1S)-1,2-diaminoethyl]-4-fluoro-3-methylphenol (PubChem CID 130618119) has the molecular formula C9H13FN2O and a molecular weight of 184.21 g/mol. Its IUPAC name is 2-[(1S)-1,2-diaminoethyl]-4-fluoro-3-methylphenol.

Molecular Properties

Compound Name2-[(1S)-1,2-diaminoethyl]-4-fluoro-3-methylphenol
PubChem CID130618119
Molecular FormulaC9H13FN2O
Molecular Weight184.21 g/mol
Exact Mass184.10
IUPAC Name2-[(1S)-1,2-diaminoethyl]-4-fluoro-3-methylphenol
SMILESCc1c(F)ccc(O)c1[C@H](N)CN
InChIInChI=1S/C9H13FN2O/c1-5-6(10)2-3-8(13)9(5)7(12)4-11/h2-3,7,13H,4,11-12H2,1H3/t7-/m1/s1
InChIKeyLWLFKBVXEFGDIJ-SSDOTTSWSA-N
XLogP0.80
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 50.80
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1,2-diaminoethyl]-4-fluoro-3-methylphenol?
The IUPAC name of 2-[(1S)-1,2-diaminoethyl]-4-fluoro-3-methylphenol (CID 130618119) is 2-[(1S)-1,2-diaminoethyl]-4-fluoro-3-methylphenol.
What is the SMILES notation for 2-[(1S)-1,2-diaminoethyl]-4-fluoro-3-methylphenol?
The canonical SMILES for 2-[(1S)-1,2-diaminoethyl]-4-fluoro-3-methylphenol is Cc1c(F)ccc(O)c1[C@H](N)CN.
What is the InChIKey of 2-[(1S)-1,2-diaminoethyl]-4-fluoro-3-methylphenol?
The InChIKey is LWLFKBVXEFGDIJ-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H13FN2O/c1-5-6(10)2-3-8(13)9(5)7(12)4-11/h2-3,7,13H,4,11-12H2,1H3/t7-/m1/s1.
What are the key properties of 2-[(1S)-1,2-diaminoethyl]-4-fluoro-3-methylphenol?
2-[(1S)-1,2-diaminoethyl]-4-fluoro-3-methylphenol has a molecular weight of 184.21 g/mol, XLogP of 0.80, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1,2-diaminoethyl]-4-fluoro-3-methylphenol is sourced from PubChem (CID 130618119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).