N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]octan-1-amine

C16H24Cl2FN — CID 115566984

IUPACN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]octan-1-amine
SMILESCCCCCCCCNC(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C16H24Cl2FN/c1-3-4-5-6-7-8-9-20-12(2)13-10-16(19)15(18)11-14(13)17/h10-12,20H,3-9H2,1-2H3
InChIKeyPICXKEXTQUZMCB-UHFFFAOYSA-N
MW320.28 g/mol
LogP6.14
Rot. Bonds9

About N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]octan-1-amine

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]octan-1-amine (PubChem CID 115566984) has the molecular formula C16H24Cl2FN and a molecular weight of 320.28 g/mol. Its IUPAC name is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]octan-1-amine.

Molecular Properties

Compound NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]octan-1-amine
PubChem CID115566984
Molecular FormulaC16H24Cl2FN
Molecular Weight320.28 g/mol
Exact Mass319.13
IUPAC NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]octan-1-amine
SMILESCCCCCCCCNC(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C16H24Cl2FN/c1-3-4-5-6-7-8-9-20-12(2)13-10-16(19)15(18)11-14(13)17/h10-12,20H,3-9H2,1-2H3
InChIKeyPICXKEXTQUZMCB-UHFFFAOYSA-N
XLogP6.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.28
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butan-1-ol
CID 106840626
5-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]pentanamide
CID 103529766
4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butanoic acid
CID 60782893
N-[1-(4-chloro-3-fluorophenyl)ethyl]decan-1-amine
CID 83059630
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine
CID 43771248
N-[(1R)-1-(2-fluorophenyl)ethyl]heptan-1-amine
CID 81380794
2-(2,4-dichloro-5-fluorophenyl)-4-methyl-N-propylpentan-3-amine
CID 79298947
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]prop-2-en-1-amine
CID 43231321
3-(2,4-dichloro-5-fluorophenyl)-N-propylbutan-2-amine
CID 66438321
N-[1-(4-bromo-2-fluorophenyl)ethyl]decan-1-amine
CID 82963081
N-(2-cyclohexylethyl)-1-(2,4-dichloro-5-fluorophenyl)ethanamine
CID 63450527
3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-methylpropan-1-ol
CID 65032240

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]octan-1-amine?
The IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]octan-1-amine (CID 115566984) is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]octan-1-amine.
What is the SMILES notation for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]octan-1-amine?
The canonical SMILES for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]octan-1-amine is CCCCCCCCNC(C)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]octan-1-amine?
The InChIKey is PICXKEXTQUZMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Cl2FN/c1-3-4-5-6-7-8-9-20-12(2)13-10-16(19)15(18)11-14(13)17/h10-12,20H,3-9H2,1-2H3.
What are the key properties of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]octan-1-amine?
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]octan-1-amine has a molecular weight of 320.28 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]octan-1-amine is sourced from PubChem (CID 115566984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).