2-[(1S)-1-aminopropyl]-3,6-difluorophenol

C9H11F2NO — CID 131195771

IUPAC2-[(1S)-1-aminopropyl]-3,6-difluorophenol
SMILESCC[C@H](N)c1c(F)ccc(F)c1O
InChIInChI=1S/C9H11F2NO/c1-2-7(12)8-5(10)3-4-6(11)9(8)13/h3-4,7,13H,2,12H2,1H3/t7-/m0/s1
InChIKeyXZDYZGJVFPCLAR-ZETCQYMHSA-N
MW187.19 g/mol
LogP2.08
Rot. Bonds2

About 2-[(1S)-1-aminopropyl]-3,6-difluorophenol

2-[(1S)-1-aminopropyl]-3,6-difluorophenol (PubChem CID 131195771) has the molecular formula C9H11F2NO and a molecular weight of 187.19 g/mol. Its IUPAC name is 2-[(1S)-1-aminopropyl]-3,6-difluorophenol.

Molecular Properties

Compound Name2-[(1S)-1-aminopropyl]-3,6-difluorophenol
PubChem CID131195771
Molecular FormulaC9H11F2NO
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name2-[(1S)-1-aminopropyl]-3,6-difluorophenol
SMILESCC[C@H](N)c1c(F)ccc(F)c1O
InChIInChI=1S/C9H11F2NO/c1-2-7(12)8-5(10)3-4-6(11)9(8)13/h3-4,7,13H,2,12H2,1H3/t7-/m0/s1
InChIKeyXZDYZGJVFPCLAR-ZETCQYMHSA-N
XLogP2.08
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 52.08
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-[(1S)-1-aminopropyl]-6-fluoro-3-(trifluoromethyl)phenol
CID 131292479
2-(1-amino-3-hydroxypropyl)-3,6-difluorophenol
CID 131010821
(1R)-1-(3-chloro-2,6-difluorophenyl)propan-1-amine
CID 130713439
3-[(1R)-1-aminopropyl]-6-fluoro-2-hydroxybenzonitrile
CID 55275570
2-[(1S)-1-aminobutyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253553
2-[(1R)-1-aminobutyl]-3-bromo-6-fluorophenol
CID 130647359
(1S)-1-(3-bromo-2,6-difluorophenyl)propan-1-amine;hydrochloride
CID 171224706
2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253539
2-[(1S)-1-aminopropyl]-3-fluoroaniline
CID 55295307
2-[(1R)-1,3-diaminopropyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257321
3,6-difluoro-2-(1-hydroxypropan-2-yl)phenol
CID 117281030
2-(1-amino-3-hydroxypropyl)-3-fluoro-6-methylphenol
CID 84668827

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminopropyl]-3,6-difluorophenol?
The IUPAC name of 2-[(1S)-1-aminopropyl]-3,6-difluorophenol (CID 131195771) is 2-[(1S)-1-aminopropyl]-3,6-difluorophenol.
What is the SMILES notation for 2-[(1S)-1-aminopropyl]-3,6-difluorophenol?
The canonical SMILES for 2-[(1S)-1-aminopropyl]-3,6-difluorophenol is CC[C@H](N)c1c(F)ccc(F)c1O.
What is the InChIKey of 2-[(1S)-1-aminopropyl]-3,6-difluorophenol?
The InChIKey is XZDYZGJVFPCLAR-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11F2NO/c1-2-7(12)8-5(10)3-4-6(11)9(8)13/h3-4,7,13H,2,12H2,1H3/t7-/m0/s1.
What are the key properties of 2-[(1S)-1-aminopropyl]-3,6-difluorophenol?
2-[(1S)-1-aminopropyl]-3,6-difluorophenol has a molecular weight of 187.19 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminopropyl]-3,6-difluorophenol is sourced from PubChem (CID 131195771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).