N-(2-ethylhexyl)-2,5-difluoro-N-(3-methoxyphenyl)aniline

C21H27F2NO — CID 155461686

IUPACN-(2-ethylhexyl)-2,5-difluoro-N-(3-methoxyphenyl)aniline
SMILESCCCCC(CC)CN(c1cccc(OC)c1)c1cc(F)ccc1F
InChIInChI=1S/C21H27F2NO/c1-4-6-8-16(5-2)15-24(18-9-7-10-19(14-18)25-3)21-13-17(22)11-12-20(21)23/h7,9-14,16H,4-6,8,15H2,1-3H3
InChIKeyPOOHAJQABXZCAT-UHFFFAOYSA-N
MW347.45 g/mol
LogP6.33
Rot. Bonds9

About N-(2-ethylhexyl)-2,5-difluoro-N-(3-methoxyphenyl)aniline

N-(2-ethylhexyl)-2,5-difluoro-N-(3-methoxyphenyl)aniline (PubChem CID 155461686) has the molecular formula C21H27F2NO and a molecular weight of 347.45 g/mol. Its IUPAC name is N-(2-ethylhexyl)-2,5-difluoro-N-(3-methoxyphenyl)aniline.

Molecular Properties

Compound NameN-(2-ethylhexyl)-2,5-difluoro-N-(3-methoxyphenyl)aniline
PubChem CID155461686
Molecular FormulaC21H27F2NO
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC NameN-(2-ethylhexyl)-2,5-difluoro-N-(3-methoxyphenyl)aniline
SMILESCCCCC(CC)CN(c1cccc(OC)c1)c1cc(F)ccc1F
InChIInChI=1S/C21H27F2NO/c1-4-6-8-16(5-2)15-24(18-9-7-10-19(14-18)25-3)21-13-17(22)11-12-20(21)23/h7,9-14,16H,4-6,8,15H2,1-3H3
InChIKeyPOOHAJQABXZCAT-UHFFFAOYSA-N
XLogP6.33
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.45
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 82318197
N-(3-ethylheptyl)-2,5-difluoro-N-hexylaniline
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3-N-ethyl-3-N-(2-ethylhexyl)benzene-1,3-diamine
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N,N-bis(2-ethylhexyl)-2,4-difluorobenzamide
CID 91717598
(2,5-difluorophenyl)-(3-ethylheptyl)-methylphosphane
CID 22638408
2-(2-aminoethyl)-4-fluoro-N-(3-methoxyphenyl)-N-methylaniline
CID 63786185
N-ethyl-3-methoxy-N-methylaniline
CID 67357774
(2S)-2-amino-N-(3-methoxyphenyl)-N-methylhexanamide
CID 107145312
3-ethyl-1-(3-methoxyphenyl)-N-propylheptan-1-amine
CID 63414016
1-(2-ethylhexyl)-2,4-difluorobenzene;titanium
CID 174433926
N'-(5-fluoropyrimidin-2-yl)-N'-(3-methoxyphenyl)propane-1,3-diamine
CID 104606037
N-[(2,5-difluorophenyl)methyl]-1-(3-methoxyphenyl)-N-methylmethanamine
CID 171329064

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylhexyl)-2,5-difluoro-N-(3-methoxyphenyl)aniline?
The IUPAC name of N-(2-ethylhexyl)-2,5-difluoro-N-(3-methoxyphenyl)aniline (CID 155461686) is N-(2-ethylhexyl)-2,5-difluoro-N-(3-methoxyphenyl)aniline.
What is the SMILES notation for N-(2-ethylhexyl)-2,5-difluoro-N-(3-methoxyphenyl)aniline?
The canonical SMILES for N-(2-ethylhexyl)-2,5-difluoro-N-(3-methoxyphenyl)aniline is CCCCC(CC)CN(c1cccc(OC)c1)c1cc(F)ccc1F.
What is the InChIKey of N-(2-ethylhexyl)-2,5-difluoro-N-(3-methoxyphenyl)aniline?
The InChIKey is POOHAJQABXZCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2NO/c1-4-6-8-16(5-2)15-24(18-9-7-10-19(14-18)25-3)21-13-17(22)11-12-20(21)23/h7,9-14,16H,4-6,8,15H2,1-3H3.
What are the key properties of N-(2-ethylhexyl)-2,5-difluoro-N-(3-methoxyphenyl)aniline?
N-(2-ethylhexyl)-2,5-difluoro-N-(3-methoxyphenyl)aniline has a molecular weight of 347.45 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-2,5-difluoro-N-(3-methoxyphenyl)aniline is sourced from PubChem (CID 155461686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).