2-[3-[(3-chloro-2-fluorophenyl)methylamino]propoxy]ethanol

C12H17ClFNO2 — CID 103992603

IUPAC2-[3-[(3-chloro-2-fluorophenyl)methylamino]propoxy]ethanol
SMILESOCCOCCCNCc1cccc(Cl)c1F
InChIInChI=1S/C12H17ClFNO2/c13-11-4-1-3-10(12(11)14)9-15-5-2-7-17-8-6-16/h1,3-4,15-16H,2,5-9H2
InChIKeyLICCJORKJHIXSF-UHFFFAOYSA-N
MW261.72 g/mol
LogP1.97
Rot. Bonds8

About 2-[3-[(3-chloro-2-fluorophenyl)methylamino]propoxy]ethanol

2-[3-[(3-chloro-2-fluorophenyl)methylamino]propoxy]ethanol (PubChem CID 103992603) has the molecular formula C12H17ClFNO2 and a molecular weight of 261.72 g/mol. Its IUPAC name is 2-[3-[(3-chloro-2-fluorophenyl)methylamino]propoxy]ethanol.

Molecular Properties

Compound Name2-[3-[(3-chloro-2-fluorophenyl)methylamino]propoxy]ethanol
PubChem CID103992603
Molecular FormulaC12H17ClFNO2
Molecular Weight261.72 g/mol
Exact Mass261.09
IUPAC Name2-[3-[(3-chloro-2-fluorophenyl)methylamino]propoxy]ethanol
SMILESOCCOCCCNCc1cccc(Cl)c1F
InChIInChI=1S/C12H17ClFNO2/c13-11-4-1-3-10(12(11)14)9-15-5-2-7-17-8-6-16/h1,3-4,15-16H,2,5-9H2
InChIKeyLICCJORKJHIXSF-UHFFFAOYSA-N
XLogP1.97
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.72
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(2-chlorophenyl)methylamino]propoxy]ethanol
CID 103992721
3-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]propan-1-amine
CID 115695701
2-[3-[(2-chloro-6-fluorophenyl)methylamino]propoxy]ethanol
CID 103992408
4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]butan-1-amine
CID 106844787
N-[(3-chloro-2-fluorophenyl)methyl]-5-iodopentan-1-amine
CID 107320165
2-[3-[(2-chloro-4-methylphenyl)methylamino]propoxy]ethanol
CID 106309804
2-[3-[(2,4,5-trifluorophenyl)methylamino]propoxy]ethanol
CID 103992547
N-[(2-chloro-3-fluorophenyl)methyl]-3-propoxypropan-1-amine
CID 112652222
N-[(2,3-dichlorophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 28721775
4-[(3-chloro-2-fluorophenyl)methylamino]-1-methoxybutan-2-ol
CID 103876397
2-[2-[(2-chloro-4-fluorophenyl)methylamino]ethoxy]ethanol
CID 60689345
2-[3-[(2-bromo-4-fluorophenyl)methylamino]propoxy]ethanol
CID 103992524

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chloro-2-fluorophenyl)methylamino]propoxy]ethanol?
The IUPAC name of 2-[3-[(3-chloro-2-fluorophenyl)methylamino]propoxy]ethanol (CID 103992603) is 2-[3-[(3-chloro-2-fluorophenyl)methylamino]propoxy]ethanol.
What is the SMILES notation for 2-[3-[(3-chloro-2-fluorophenyl)methylamino]propoxy]ethanol?
The canonical SMILES for 2-[3-[(3-chloro-2-fluorophenyl)methylamino]propoxy]ethanol is OCCOCCCNCc1cccc(Cl)c1F.
What is the InChIKey of 2-[3-[(3-chloro-2-fluorophenyl)methylamino]propoxy]ethanol?
The InChIKey is LICCJORKJHIXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO2/c13-11-4-1-3-10(12(11)14)9-15-5-2-7-17-8-6-16/h1,3-4,15-16H,2,5-9H2.
What are the key properties of 2-[3-[(3-chloro-2-fluorophenyl)methylamino]propoxy]ethanol?
2-[3-[(3-chloro-2-fluorophenyl)methylamino]propoxy]ethanol has a molecular weight of 261.72 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chloro-2-fluorophenyl)methylamino]propoxy]ethanol is sourced from PubChem (CID 103992603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).