4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butan-1-ol

C12H16Cl2FNO — CID 106840626

IUPAC4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butan-1-ol
SMILESCC(NCCCCO)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C12H16Cl2FNO/c1-8(16-4-2-3-5-17)9-6-12(15)11(14)7-10(9)13/h6-8,16-17H,2-5H2,1H3
InChIKeyQOVOPTPSJQBUHQ-UHFFFAOYSA-N
MW280.17 g/mol
LogP3.56
Rot. Bonds6

About 4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butan-1-ol

4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butan-1-ol (PubChem CID 106840626) has the molecular formula C12H16Cl2FNO and a molecular weight of 280.17 g/mol. Its IUPAC name is 4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butan-1-ol.

Molecular Properties

Compound Name4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butan-1-ol
PubChem CID106840626
Molecular FormulaC12H16Cl2FNO
Molecular Weight280.17 g/mol
Exact Mass279.06
IUPAC Name4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butan-1-ol
SMILESCC(NCCCCO)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C12H16Cl2FNO/c1-8(16-4-2-3-5-17)9-6-12(15)11(14)7-10(9)13/h6-8,16-17H,2-5H2,1H3
InChIKeyQOVOPTPSJQBUHQ-UHFFFAOYSA-N
XLogP3.56
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]octan-1-amine
CID 115566984
5-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]pentanamide
CID 103529766
4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butanoic acid
CID 60782893
3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-methylpropan-1-ol
CID 65032240
5-[1-(4-chloro-3-fluorophenyl)ethylamino]pentan-1-ol
CID 103914694
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine
CID 43771248
2-[1-[[1-(2,4-dichloro-5-fluorophenyl)ethylamino]methyl]cyclopropyl]ethanol
CID 114750621
3-[[1-(2,4-dichloro-5-fluorophenyl)ethylamino]methyl]hexan-1-ol
CID 103787427
N-[2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]ethyl]cyclopropanecarboxamide
CID 115706405
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]prop-2-en-1-amine
CID 43231321
methyl 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]acetate
CID 43228865
N-(2-cyclohexylethyl)-1-(2,4-dichloro-5-fluorophenyl)ethanamine
CID 63450527

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butan-1-ol?
The IUPAC name of 4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butan-1-ol (CID 106840626) is 4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butan-1-ol.
What is the SMILES notation for 4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butan-1-ol?
The canonical SMILES for 4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butan-1-ol is CC(NCCCCO)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butan-1-ol?
The InChIKey is QOVOPTPSJQBUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2FNO/c1-8(16-4-2-3-5-17)9-6-12(15)11(14)7-10(9)13/h6-8,16-17H,2-5H2,1H3.
What are the key properties of 4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butan-1-ol?
4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butan-1-ol has a molecular weight of 280.17 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butan-1-ol is sourced from PubChem (CID 106840626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).