3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-4-methoxybutan-1-ol

C13H18Cl2FNO2 — CID 103785501

IUPAC3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-4-methoxybutan-1-ol
SMILESCOCC(CCO)NC(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2FNO2/c1-8(17-9(3-4-18)7-19-2)10-5-13(16)12(15)6-11(10)14/h5-6,8-9,17-18H,3-4,7H2,1-2H3
InChIKeyFSLRJBNDTNZGCG-UHFFFAOYSA-N
MW310.20 g/mol
LogP3.18
Rot. Bonds7

About 3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-4-methoxybutan-1-ol

3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-4-methoxybutan-1-ol (PubChem CID 103785501) has the molecular formula C13H18Cl2FNO2 and a molecular weight of 310.20 g/mol. Its IUPAC name is 3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-4-methoxybutan-1-ol.

Molecular Properties

Compound Name3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-4-methoxybutan-1-ol
PubChem CID103785501
Molecular FormulaC13H18Cl2FNO2
Molecular Weight310.20 g/mol
Exact Mass309.07
IUPAC Name3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-4-methoxybutan-1-ol
SMILESCOCC(CCO)NC(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2FNO2/c1-8(17-9(3-4-18)7-19-2)10-5-13(16)12(15)6-11(10)14/h5-6,8-9,17-18H,3-4,7H2,1-2H3
InChIKeyFSLRJBNDTNZGCG-UHFFFAOYSA-N
XLogP3.18
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(2,4-difluorophenyl)ethylamino]-4-methoxybutan-1-ol
CID 113261939
1-(4-chloro-2,5-difluorophenyl)-2-methoxyethanol
CID 115819128
2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-N-ethylpropanamide
CID 43226363
3-[[1-(2,4-dichloro-5-fluorophenyl)ethylamino]methyl]hexan-1-ol
CID 103787427
4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butan-1-ol
CID 106840626
3-[1-(2-ethoxyphenyl)ethylamino]-4-methoxybutan-1-ol
CID 103785533
3-[1-(2-chloro-4-fluorophenyl)ethylamino]pentan-1-ol
CID 113262026
2-[1-(2,4-difluorophenyl)ethylamino]-3-methoxypropan-1-ol
CID 114094254
methyl 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]acetate
CID 43228865
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2-methylphenyl)ethanamine
CID 43767888
3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-methylpropan-1-ol
CID 65032240
4-[1-[(4-hydroxy-1-methoxybutan-2-yl)amino]ethyl]phenol
CID 114151398

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-4-methoxybutan-1-ol?
The IUPAC name of 3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-4-methoxybutan-1-ol (CID 103785501) is 3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-4-methoxybutan-1-ol.
What is the SMILES notation for 3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-4-methoxybutan-1-ol?
The canonical SMILES for 3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-4-methoxybutan-1-ol is COCC(CCO)NC(C)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-4-methoxybutan-1-ol?
The InChIKey is FSLRJBNDTNZGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2FNO2/c1-8(17-9(3-4-18)7-19-2)10-5-13(16)12(15)6-11(10)14/h5-6,8-9,17-18H,3-4,7H2,1-2H3.
What are the key properties of 3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-4-methoxybutan-1-ol?
3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-4-methoxybutan-1-ol has a molecular weight of 310.20 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-4-methoxybutan-1-ol is sourced from PubChem (CID 103785501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).