1-(2,3-difluoro-4-methylphenyl)-N-ethyloctan-1-amine

C17H27F2N — CID 107515605

IUPAC1-(2,3-difluoro-4-methylphenyl)-N-ethyloctan-1-amine
SMILESCCCCCCCC(NCC)c1ccc(C)c(F)c1F
InChIInChI=1S/C17H27F2N/c1-4-6-7-8-9-10-15(20-5-2)14-12-11-13(3)16(18)17(14)19/h11-12,15,20H,4-10H2,1-3H3
InChIKeyNWABQORCIMSZAP-UHFFFAOYSA-N
MW283.41 g/mol
LogP5.28
Rot. Bonds9

About 1-(2,3-difluoro-4-methylphenyl)-N-ethyloctan-1-amine

1-(2,3-difluoro-4-methylphenyl)-N-ethyloctan-1-amine (PubChem CID 107515605) has the molecular formula C17H27F2N and a molecular weight of 283.41 g/mol. Its IUPAC name is 1-(2,3-difluoro-4-methylphenyl)-N-ethyloctan-1-amine.

Molecular Properties

Compound Name1-(2,3-difluoro-4-methylphenyl)-N-ethyloctan-1-amine
PubChem CID107515605
Molecular FormulaC17H27F2N
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name1-(2,3-difluoro-4-methylphenyl)-N-ethyloctan-1-amine
SMILESCCCCCCCC(NCC)c1ccc(C)c(F)c1F
InChIInChI=1S/C17H27F2N/c1-4-6-7-8-9-10-15(20-5-2)14-12-11-13(3)16(18)17(14)19/h11-12,15,20H,4-10H2,1-3H3
InChIKeyNWABQORCIMSZAP-UHFFFAOYSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.41
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoro-3-methylphenyl)-N-propyloctan-1-amine
CID 115832334
1-(2,3-difluoro-4-methylphenyl)-N-ethyl-3-methoxypropan-1-amine
CID 107513225
1-(2,4-difluorophenyl)-N-ethylheptan-1-amine
CID 55185685
1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethylhexan-1-amine
CID 106764869
N-ethyl-1-[2-[1-(ethylamino)tridecyl]phenyl]tridecan-1-amine
CID 57251881
1-(2,3-dimethylphenyl)-N-ethyloctan-1-amine
CID 115832026
1-(2,6-dimethyl-3-pyridinyl)-N-ethyloctan-1-amine
CID 105124811
1-(4-fluoro-2-methylphenyl)-N-propyloctan-1-amine
CID 81276836
N-ethyl-1-[2-methyl-4-(trifluoromethyl)phenyl]hexan-1-amine
CID 102758491
N-ethyl-1-(2,4,5-trifluorophenyl)heptan-1-amine
CID 103302611
N-ethyl-1-(2,4,5-trifluorophenyl)nonan-1-amine
CID 103302785
1-(5-chloro-2-methylphenyl)-N-ethylhexan-1-amine
CID 115837624

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluoro-4-methylphenyl)-N-ethyloctan-1-amine?
The IUPAC name of 1-(2,3-difluoro-4-methylphenyl)-N-ethyloctan-1-amine (CID 107515605) is 1-(2,3-difluoro-4-methylphenyl)-N-ethyloctan-1-amine.
What is the SMILES notation for 1-(2,3-difluoro-4-methylphenyl)-N-ethyloctan-1-amine?
The canonical SMILES for 1-(2,3-difluoro-4-methylphenyl)-N-ethyloctan-1-amine is CCCCCCCC(NCC)c1ccc(C)c(F)c1F.
What is the InChIKey of 1-(2,3-difluoro-4-methylphenyl)-N-ethyloctan-1-amine?
The InChIKey is NWABQORCIMSZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2N/c1-4-6-7-8-9-10-15(20-5-2)14-12-11-13(3)16(18)17(14)19/h11-12,15,20H,4-10H2,1-3H3.
What are the key properties of 1-(2,3-difluoro-4-methylphenyl)-N-ethyloctan-1-amine?
1-(2,3-difluoro-4-methylphenyl)-N-ethyloctan-1-amine has a molecular weight of 283.41 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluoro-4-methylphenyl)-N-ethyloctan-1-amine is sourced from PubChem (CID 107515605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).