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

C15H22Cl2FNO — CID 103787427

IUPAC3-[[1-(2,4-dichloro-5-fluorophenyl)ethylamino]methyl]hexan-1-ol
SMILESCCCC(CCO)CNC(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C15H22Cl2FNO/c1-3-4-11(5-6-20)9-19-10(2)12-7-15(18)14(17)8-13(12)16/h7-8,10-11,19-20H,3-6,9H2,1-2H3
InChIKeyVNPSOZKCJCSYEK-UHFFFAOYSA-N
MW322.25 g/mol
LogP4.58
Rot. Bonds8

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

3-[[1-(2,4-dichloro-5-fluorophenyl)ethylamino]methyl]hexan-1-ol (PubChem CID 103787427) has the molecular formula C15H22Cl2FNO and a molecular weight of 322.25 g/mol. Its IUPAC name is 3-[[1-(2,4-dichloro-5-fluorophenyl)ethylamino]methyl]hexan-1-ol.

Molecular Properties

Compound Name3-[[1-(2,4-dichloro-5-fluorophenyl)ethylamino]methyl]hexan-1-ol
PubChem CID103787427
Molecular FormulaC15H22Cl2FNO
Molecular Weight322.25 g/mol
Exact Mass321.11
IUPAC Name3-[[1-(2,4-dichloro-5-fluorophenyl)ethylamino]methyl]hexan-1-ol
SMILESCCCC(CCO)CNC(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C15H22Cl2FNO/c1-3-4-11(5-6-20)9-19-10(2)12-7-15(18)14(17)8-13(12)16/h7-8,10-11,19-20H,3-6,9H2,1-2H3
InChIKeyVNPSOZKCJCSYEK-UHFFFAOYSA-N
XLogP4.58
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(2,4-dichlorophenyl)ethylamino]methyl]hexan-1-ol
CID 103787405
3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-methylpropan-1-ol
CID 65032240
4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butan-1-ol
CID 106840626
3-[[1-(2,4-dichlorophenyl)propylamino]methyl]hexan-1-ol
CID 106114619
2-[1-[[1-(2,4-dichloro-5-fluorophenyl)ethylamino]methyl]cyclopropyl]ethanol
CID 114750621
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]octan-1-amine
CID 115566984
1-(4-chloro-2,5-difluorophenyl)butan-1-ol
CID 115780952
3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-4-methoxybutan-1-ol
CID 103785501
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]prop-2-en-1-amine
CID 43231321
2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-ethylpropane-1,3-diol
CID 103935669
methyl 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]acetate
CID 43228865
2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-methylpropyl)acetamide
CID 9377861

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,4-dichloro-5-fluorophenyl)ethylamino]methyl]hexan-1-ol?
The IUPAC name of 3-[[1-(2,4-dichloro-5-fluorophenyl)ethylamino]methyl]hexan-1-ol (CID 103787427) is 3-[[1-(2,4-dichloro-5-fluorophenyl)ethylamino]methyl]hexan-1-ol.
What is the SMILES notation for 3-[[1-(2,4-dichloro-5-fluorophenyl)ethylamino]methyl]hexan-1-ol?
The canonical SMILES for 3-[[1-(2,4-dichloro-5-fluorophenyl)ethylamino]methyl]hexan-1-ol is CCCC(CCO)CNC(C)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 3-[[1-(2,4-dichloro-5-fluorophenyl)ethylamino]methyl]hexan-1-ol?
The InChIKey is VNPSOZKCJCSYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl2FNO/c1-3-4-11(5-6-20)9-19-10(2)12-7-15(18)14(17)8-13(12)16/h7-8,10-11,19-20H,3-6,9H2,1-2H3.
What are the key properties of 3-[[1-(2,4-dichloro-5-fluorophenyl)ethylamino]methyl]hexan-1-ol?
3-[[1-(2,4-dichloro-5-fluorophenyl)ethylamino]methyl]hexan-1-ol has a molecular weight of 322.25 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,4-dichloro-5-fluorophenyl)ethylamino]methyl]hexan-1-ol is sourced from PubChem (CID 103787427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).