2-[(1S)-1-aminopropyl]-4-chloro-6-fluorophenol;hydrochloride

C9H12Cl2FNO — CID 171255924

IUPAC2-[(1S)-1-aminopropyl]-4-chloro-6-fluorophenol;hydrochloride
SMILESCC[C@H](N)c1cc(Cl)cc(F)c1O.Cl
InChIInChI=1S/C9H11ClFNO.ClH/c1-2-8(12)6-3-5(10)4-7(11)9(6)13;/h3-4,8,13H,2,12H2,1H3;1H/t8-;/m0./s1
InChIKeyUIQUOMLMTPTBEI-QRPNPIFTSA-N
MW240.10 g/mol
LogP3.02
Rot. Bonds2

About 2-[(1S)-1-aminopropyl]-4-chloro-6-fluorophenol;hydrochloride

2-[(1S)-1-aminopropyl]-4-chloro-6-fluorophenol;hydrochloride (PubChem CID 171255924) has the molecular formula C9H12Cl2FNO and a molecular weight of 240.10 g/mol. Its IUPAC name is 2-[(1S)-1-aminopropyl]-4-chloro-6-fluorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-aminopropyl]-4-chloro-6-fluorophenol;hydrochloride
PubChem CID171255924
Molecular FormulaC9H12Cl2FNO
Molecular Weight240.10 g/mol
Exact Mass239.03
IUPAC Name2-[(1S)-1-aminopropyl]-4-chloro-6-fluorophenol;hydrochloride
SMILESCC[C@H](N)c1cc(Cl)cc(F)c1O.Cl
InChIInChI=1S/C9H11ClFNO.ClH/c1-2-8(12)6-3-5(10)4-7(11)9(6)13;/h3-4,8,13H,2,12H2,1H3;1H/t8-;/m0./s1
InChIKeyUIQUOMLMTPTBEI-QRPNPIFTSA-N
XLogP3.02
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 53.02
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-aminobut-3-enyl]-4-chloro-6-fluorophenol
CID 131143638
(1R)-1-(4-chloro-2-fluorophenyl)propan-1-amine
CID 58878078
2-[(1S)-1-amino-2,2-difluoroethyl]-4-chloro-6-fluorophenol
CID 130817305
2-[(1S)-1-aminopropyl]-6-fluoro-4-nitrophenol
CID 131529653
(1S)-1-(2,5-dichlorophenyl)propan-1-amine
CID 26342063
1-(2-chloro-4,5-difluorophenyl)propan-1-amine
CID 103693409
2-[(1R)-1-aminopentyl]-4,6-dichlorophenol;hydrochloride
CID 171197707
2-(1-amino-2-fluoroethyl)-4,6-dichlorophenol
CID 130059324
1-(4-chloro-2,5-difluorophenyl)propan-1-amine
CID 112693699
4-[(1S)-1-aminopropyl]benzene-1,3-diol;hydrochloride
CID 171219642
(1S)-1-(4-chloro-2,5-difluorophenyl)propan-1-amine
CID 131118917
4-[(1R)-1-aminopropyl]-2,5-difluorophenol
CID 55274209

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminopropyl]-4-chloro-6-fluorophenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-aminopropyl]-4-chloro-6-fluorophenol;hydrochloride (CID 171255924) is 2-[(1S)-1-aminopropyl]-4-chloro-6-fluorophenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-aminopropyl]-4-chloro-6-fluorophenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-aminopropyl]-4-chloro-6-fluorophenol;hydrochloride is CC[C@H](N)c1cc(Cl)cc(F)c1O.Cl.
What is the InChIKey of 2-[(1S)-1-aminopropyl]-4-chloro-6-fluorophenol;hydrochloride?
The InChIKey is UIQUOMLMTPTBEI-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H11ClFNO.ClH/c1-2-8(12)6-3-5(10)4-7(11)9(6)13;/h3-4,8,13H,2,12H2,1H3;1H/t8-;/m0./s1.
What are the key properties of 2-[(1S)-1-aminopropyl]-4-chloro-6-fluorophenol;hydrochloride?
2-[(1S)-1-aminopropyl]-4-chloro-6-fluorophenol;hydrochloride has a molecular weight of 240.10 g/mol, XLogP of 3.02, 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]-4-chloro-6-fluorophenol;hydrochloride is sourced from PubChem (CID 171255924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).