N-[4-[1-[4-[N-[2,4-bis(trifluoromethyl)phenyl]-4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]anilino]phenyl]cyclohexyl]phenyl]-N-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,4-bis(trifluoromethyl)aniline

C70H78F12N2O4 — CID 102449689

IUPACN-[4-[1-[4-[N-[2,4-bis(trifluoromethyl)phenyl]-4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]anilino]phenyl]cyclohexyl]phenyl]-N-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,4-bis(trifluoromethyl)aniline
SMILESCCC1(COCCCCCCc2ccc(N(c3ccc(C4(c5ccc(N(c6ccc(CCCCCCOCC7(CC)COC7)cc6)c6ccc(C(F)(F)F)cc6C(F)(F)F)cc5)CCCCC4)cc3)c3ccc(C(F)(F)F)cc3C(F)(F)F)cc2)COC1
InChIInChI=1S/C70H78F12N2O4/c1-3-64(46-87-47-64)44-85-40-14-7-5-10-16-50-18-28-56(29-19-50)83(62-36-26-54(67(71,72)73)42-60(62)69(77,78)79)58-32-22-52(23-33-58)66(38-12-9-13-39-66)53-24-34-59(35-25-53)84(63-37-27-55(68(74,75)76)43-61(63)70(80,81)82)57-30-20-51(21-31-57)17-11-6-8-15-41-86-45-65(4-2)48-88-49-65/h18-37,42-43H,3-17,38-41,44-49H2,1-2H3
InChIKeyUFSXWNMLRWSIHE-UHFFFAOYSA-N
MW1239.38 g/mol
LogP21.04
Rot. Bonds28

About N-[4-[1-[4-[N-[2,4-bis(trifluoromethyl)phenyl]-4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]anilino]phenyl]cyclohexyl]phenyl]-N-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,4-bis(trifluoromethyl)aniline

N-[4-[1-[4-[N-[2,4-bis(trifluoromethyl)phenyl]-4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]anilino]phenyl]cyclohexyl]phenyl]-N-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,4-bis(trifluoromethyl)aniline (PubChem CID 102449689) has the molecular formula C70H78F12N2O4 and a molecular weight of 1239.38 g/mol. Its IUPAC name is N-[4-[1-[4-[N-[2,4-bis(trifluoromethyl)phenyl]-4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]anilino]phenyl]cyclohexyl]phenyl]-N-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,4-bis(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[4-[1-[4-[N-[2,4-bis(trifluoromethyl)phenyl]-4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]anilino]phenyl]cyclohexyl]phenyl]-N-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,4-bis(trifluoromethyl)aniline
PubChem CID102449689
Molecular FormulaC70H78F12N2O4
Molecular Weight1239.38 g/mol
Exact Mass1238.58
IUPAC NameN-[4-[1-[4-[N-[2,4-bis(trifluoromethyl)phenyl]-4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]anilino]phenyl]cyclohexyl]phenyl]-N-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,4-bis(trifluoromethyl)aniline
SMILESCCC1(COCCCCCCc2ccc(N(c3ccc(C4(c5ccc(N(c6ccc(CCCCCCOCC7(CC)COC7)cc6)c6ccc(C(F)(F)F)cc6C(F)(F)F)cc5)CCCCC4)cc3)c3ccc(C(F)(F)F)cc3C(F)(F)F)cc2)COC1
InChIInChI=1S/C70H78F12N2O4/c1-3-64(46-87-47-64)44-85-40-14-7-5-10-16-50-18-28-56(29-19-50)83(62-36-26-54(67(71,72)73)42-60(62)69(77,78)79)58-32-22-52(23-33-58)66(38-12-9-13-39-66)53-24-34-59(35-25-53)84(63-37-27-55(68(74,75)76)43-61(63)70(80,81)82)57-30-20-51(21-31-57)17-11-6-8-15-41-86-45-65(4-2)48-88-49-65/h18-37,42-43H,3-17,38-41,44-49H2,1-2H3
InChIKeyUFSXWNMLRWSIHE-UHFFFAOYSA-N
XLogP21.04
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001239.38
LogP ≤ 521.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[1-[4-[N-[2,4-bis(trifluoromethyl)phenyl]-4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]anilino]phenyl]cyclohexyl]phenyl]-N-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,4-bis(trifluoromethyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[4-[N-[2,4-bis(trifluoromethyl)phenyl]-4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]anilino]phenyl]cyclohexyl]phenyl]-N-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,4-bis(trifluoromethyl)aniline?
The IUPAC name of N-[4-[1-[4-[N-[2,4-bis(trifluoromethyl)phenyl]-4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]anilino]phenyl]cyclohexyl]phenyl]-N-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,4-bis(trifluoromethyl)aniline (CID 102449689) is N-[4-[1-[4-[N-[2,4-bis(trifluoromethyl)phenyl]-4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]anilino]phenyl]cyclohexyl]phenyl]-N-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,4-bis(trifluoromethyl)aniline.
What is the SMILES notation for N-[4-[1-[4-[N-[2,4-bis(trifluoromethyl)phenyl]-4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]anilino]phenyl]cyclohexyl]phenyl]-N-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,4-bis(trifluoromethyl)aniline?
The canonical SMILES for N-[4-[1-[4-[N-[2,4-bis(trifluoromethyl)phenyl]-4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]anilino]phenyl]cyclohexyl]phenyl]-N-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,4-bis(trifluoromethyl)aniline is CCC1(COCCCCCCc2ccc(N(c3ccc(C4(c5ccc(N(c6ccc(CCCCCCOCC7(CC)COC7)cc6)c6ccc(C(F)(F)F)cc6C(F)(F)F)cc5)CCCCC4)cc3)c3ccc(C(F)(F)F)cc3C(F)(F)F)cc2)COC1.
What is the InChIKey of N-[4-[1-[4-[N-[2,4-bis(trifluoromethyl)phenyl]-4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]anilino]phenyl]cyclohexyl]phenyl]-N-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,4-bis(trifluoromethyl)aniline?
The InChIKey is UFSXWNMLRWSIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H78F12N2O4/c1-3-64(46-87-47-64)44-85-40-14-7-5-10-16-50-18-28-56(29-19-50)83(62-36-26-54(67(71,72)73)42-60(62)69(77,78)79)58-32-22-52(23-33-58)66(38-12-9-13-39-66)53-24-34-59(35-25-53)84(63-37-27-55(68(74,75)76)43-61(63)70(80,81)82)57-30-20-51(21-31-57)17-11-6-8-15-41-86-45-65(4-2)48-88-49-65/h18-37,42-43H,3-17,38-41,44-49H2,1-2H3.
What are the key properties of N-[4-[1-[4-[N-[2,4-bis(trifluoromethyl)phenyl]-4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]anilino]phenyl]cyclohexyl]phenyl]-N-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,4-bis(trifluoromethyl)aniline?
N-[4-[1-[4-[N-[2,4-bis(trifluoromethyl)phenyl]-4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]anilino]phenyl]cyclohexyl]phenyl]-N-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,4-bis(trifluoromethyl)aniline has a molecular weight of 1239.38 g/mol, XLogP of 21.04, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[4-[N-[2,4-bis(trifluoromethyl)phenyl]-4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]anilino]phenyl]cyclohexyl]phenyl]-N-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-2,4-bis(trifluoromethyl)aniline is sourced from PubChem (CID 102449689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).