N-(3-ethylheptyl)-2,5-difluoro-N-hexylaniline

C21H35F2N — CID 18388713

IUPACN-(3-ethylheptyl)-2,5-difluoro-N-hexylaniline
SMILESCCCCCCN(CCC(CC)CCCC)c1cc(F)ccc1F
InChIInChI=1S/C21H35F2N/c1-4-7-9-10-15-24(16-14-18(6-3)11-8-5-2)21-17-19(22)12-13-20(21)23/h12-13,17-18H,4-11,14-16H2,1-3H3
InChIKeyZVZXNYVYKQXWTD-UHFFFAOYSA-N
MW339.51 g/mol
LogP6.96
Rot. Bonds13

About N-(3-ethylheptyl)-2,5-difluoro-N-hexylaniline

N-(3-ethylheptyl)-2,5-difluoro-N-hexylaniline (PubChem CID 18388713) has the molecular formula C21H35F2N and a molecular weight of 339.51 g/mol. Its IUPAC name is N-(3-ethylheptyl)-2,5-difluoro-N-hexylaniline.

Molecular Properties

Compound NameN-(3-ethylheptyl)-2,5-difluoro-N-hexylaniline
PubChem CID18388713
Molecular FormulaC21H35F2N
Molecular Weight339.51 g/mol
Exact Mass339.27
IUPAC NameN-(3-ethylheptyl)-2,5-difluoro-N-hexylaniline
SMILESCCCCCCN(CCC(CC)CCCC)c1cc(F)ccc1F
InChIInChI=1S/C21H35F2N/c1-4-7-9-10-15-24(16-14-18(6-3)11-8-5-2)21-17-19(22)12-13-20(21)23/h12-13,17-18H,4-11,14-16H2,1-3H3
InChIKeyZVZXNYVYKQXWTD-UHFFFAOYSA-N
XLogP6.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.51
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-N-hexyl-N-nonylaniline
CID 22637380
(2,5-difluorophenyl)-(3-ethylheptyl)-methylphosphane
CID 22638408
N-(2,4-difluorophenyl)-N-(3-ethylheptyl)-2,2-dimethylpentanamide;titanium
CID 174394357
1-(2-ethylhexyl)-2,4-difluorobenzene;titanium
CID 174433926
1-(2-ethylhexyl)-N,N-dihexylpyridin-1-ium-4-amine
CID 13306849
4-fluoro-N,N-dioctylaniline
CID 91747748
N-(2-ethylhexyl)-2,5-difluoro-N-(3-methoxyphenyl)aniline
CID 155461686
N-[1-(2,4-difluorophenyl)ethyl]-2-ethylhexan-1-amine
CID 43103346
N,N-bis(2-ethylhexyl)-2,4-difluorobenzamide
CID 91717598
N-ethyl-2,5-difluoro-N-(2-methylpentyl)aniline
CID 22638194
3-(2,5-difluoro-N-propylanilino)-2-methylpropanoic acid
CID 82317919
N'-(4-fluorophenyl)-N'-hexylpropane-1,3-diamine
CID 43136281

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylheptyl)-2,5-difluoro-N-hexylaniline?
The IUPAC name of N-(3-ethylheptyl)-2,5-difluoro-N-hexylaniline (CID 18388713) is N-(3-ethylheptyl)-2,5-difluoro-N-hexylaniline.
What is the SMILES notation for N-(3-ethylheptyl)-2,5-difluoro-N-hexylaniline?
The canonical SMILES for N-(3-ethylheptyl)-2,5-difluoro-N-hexylaniline is CCCCCCN(CCC(CC)CCCC)c1cc(F)ccc1F.
What is the InChIKey of N-(3-ethylheptyl)-2,5-difluoro-N-hexylaniline?
The InChIKey is ZVZXNYVYKQXWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35F2N/c1-4-7-9-10-15-24(16-14-18(6-3)11-8-5-2)21-17-19(22)12-13-20(21)23/h12-13,17-18H,4-11,14-16H2,1-3H3.
What are the key properties of N-(3-ethylheptyl)-2,5-difluoro-N-hexylaniline?
N-(3-ethylheptyl)-2,5-difluoro-N-hexylaniline has a molecular weight of 339.51 g/mol, XLogP of 6.96, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylheptyl)-2,5-difluoro-N-hexylaniline is sourced from PubChem (CID 18388713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).