2-[(1S)-1,3-diaminopropyl]-6-fluorophenol;hydrochloride

C9H14ClFN2O — CID 171218427

IUPAC2-[(1S)-1,3-diaminopropyl]-6-fluorophenol;hydrochloride
SMILESCl.NCC[C@H](N)c1cccc(F)c1O
InChIInChI=1S/C9H13FN2O.ClH/c10-7-3-1-2-6(9(7)13)8(12)4-5-11;/h1-3,8,13H,4-5,11-12H2;1H/t8-;/m0./s1
InChIKeyYGVMXPQVOLKAAL-QRPNPIFTSA-N
MW220.67 g/mol
LogP1.30
Rot. Bonds3

About 2-[(1S)-1,3-diaminopropyl]-6-fluorophenol;hydrochloride

2-[(1S)-1,3-diaminopropyl]-6-fluorophenol;hydrochloride (PubChem CID 171218427) has the molecular formula C9H14ClFN2O and a molecular weight of 220.67 g/mol. Its IUPAC name is 2-[(1S)-1,3-diaminopropyl]-6-fluorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1,3-diaminopropyl]-6-fluorophenol;hydrochloride
PubChem CID171218427
Molecular FormulaC9H14ClFN2O
Molecular Weight220.67 g/mol
Exact Mass220.08
IUPAC Name2-[(1S)-1,3-diaminopropyl]-6-fluorophenol;hydrochloride
SMILESCl.NCC[C@H](N)c1cccc(F)c1O
InChIInChI=1S/C9H13FN2O.ClH/c10-7-3-1-2-6(9(7)13)8(12)4-5-11;/h1-3,8,13H,4-5,11-12H2;1H/t8-;/m0./s1
InChIKeyYGVMXPQVOLKAAL-QRPNPIFTSA-N
XLogP1.30
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.67
LogP ≤ 51.30
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

2-[(1S)-1-aminopentyl]-6-fluorophenol;hydrochloride
CID 171218438
2-[(1R)-1-aminopent-4-enyl]-6-fluorophenol;hydrochloride
CID 171198936
2-[(1S)-1-aminopentyl]-6-fluorophenol
CID 171218437
2-[(1R)-1-aminobut-3-enyl]-6-fluorophenol;hydrochloride
CID 171198918
(1S)-1-(2,3-difluorophenyl)propane-1,3-diamine
CID 130986814
2-bromo-6-[(1R)-1,3-diaminopropyl]phenol
CID 130869295
2-(1-amino-2-cyclopropylethyl)-6-fluorophenol
CID 55268848
(1S)-1-(2-chloro-3-fluorophenyl)propane-1,3-diamine
CID 171222588
(1S)-1-(3-fluoro-2-methylphenyl)propane-1,3-diamine
CID 131199254
(1R)-1-(2-bromo-3-fluorophenyl)propane-1,3-diamine
CID 130889083
2-[(1R)-1,3-diaminopropyl]-6-ethylphenol
CID 171257230
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-fluorophenol;hydrochloride
CID 171245844

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1,3-diaminopropyl]-6-fluorophenol;hydrochloride?
The IUPAC name of 2-[(1S)-1,3-diaminopropyl]-6-fluorophenol;hydrochloride (CID 171218427) is 2-[(1S)-1,3-diaminopropyl]-6-fluorophenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1,3-diaminopropyl]-6-fluorophenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1,3-diaminopropyl]-6-fluorophenol;hydrochloride is Cl.NCC[C@H](N)c1cccc(F)c1O.
What is the InChIKey of 2-[(1S)-1,3-diaminopropyl]-6-fluorophenol;hydrochloride?
The InChIKey is YGVMXPQVOLKAAL-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H13FN2O.ClH/c10-7-3-1-2-6(9(7)13)8(12)4-5-11;/h1-3,8,13H,4-5,11-12H2;1H/t8-;/m0./s1.
What are the key properties of 2-[(1S)-1,3-diaminopropyl]-6-fluorophenol;hydrochloride?
2-[(1S)-1,3-diaminopropyl]-6-fluorophenol;hydrochloride has a molecular weight of 220.67 g/mol, XLogP of 1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1,3-diaminopropyl]-6-fluorophenol;hydrochloride is sourced from PubChem (CID 171218427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).