4-[4-[1-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-tert-butylphenyl]cyclopentyl]-2-tert-butylphenoxy]-3-(trifluoromethyl)aniline

C39H42F6N2O2 — CID 139899829

IUPAC4-[4-[1-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-tert-butylphenyl]cyclopentyl]-2-tert-butylphenoxy]-3-(trifluoromethyl)aniline
SMILESCC(C)(C)c1cc(C2(c3ccc(Oc4ccc(N)cc4C(F)(F)F)c(C(C)(C)C)c3)CCCC2)ccc1Oc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C39H42F6N2O2/c1-35(2,3)27-19-23(9-13-31(27)48-33-15-11-25(46)21-29(33)38(40,41)42)37(17-7-8-18-37)24-10-14-32(28(20-24)36(4,5)6)49-34-16-12-26(47)22-30(34)39(43,44)45/h9-16,19-22H,7-8,17-18,46-47H2,1-6H3
InChIKeyHWZUBGLAQZCTED-UHFFFAOYSA-N
MW684.77 g/mol
LogP11.93
Rot. Bonds6

About 4-[4-[1-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-tert-butylphenyl]cyclopentyl]-2-tert-butylphenoxy]-3-(trifluoromethyl)aniline

4-[4-[1-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-tert-butylphenyl]cyclopentyl]-2-tert-butylphenoxy]-3-(trifluoromethyl)aniline (PubChem CID 139899829) has the molecular formula C39H42F6N2O2 and a molecular weight of 684.77 g/mol. Its IUPAC name is 4-[4-[1-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-tert-butylphenyl]cyclopentyl]-2-tert-butylphenoxy]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[4-[1-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-tert-butylphenyl]cyclopentyl]-2-tert-butylphenoxy]-3-(trifluoromethyl)aniline
PubChem CID139899829
Molecular FormulaC39H42F6N2O2
Molecular Weight684.77 g/mol
Exact Mass684.32
IUPAC Name4-[4-[1-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-tert-butylphenyl]cyclopentyl]-2-tert-butylphenoxy]-3-(trifluoromethyl)aniline
SMILESCC(C)(C)c1cc(C2(c3ccc(Oc4ccc(N)cc4C(F)(F)F)c(C(C)(C)C)c3)CCCC2)ccc1Oc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C39H42F6N2O2/c1-35(2,3)27-19-23(9-13-31(27)48-33-15-11-25(46)21-29(33)38(40,41)42)37(17-7-8-18-37)24-10-14-32(28(20-24)36(4,5)6)49-34-16-12-26(47)22-30(34)39(43,44)45/h9-16,19-22H,7-8,17-18,46-47H2,1-6H3
InChIKeyHWZUBGLAQZCTED-UHFFFAOYSA-N
XLogP11.93
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.77
LogP ≤ 511.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[1-[4-(3-amino-2-methylphenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-2-methylaniline
CID 139899831
4-[4-amino-2-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)aniline;hydrochloride
CID 22906581
4-[2-[4-amino-2-(trifluoromethyl)phenoxy]-4-tert-butylphenoxy]-3-(trifluoromethyl)aniline
CID 102252770
4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,3,5-trimethylphenoxy]-3-(trifluoromethyl)aniline
CID 141306794
4-[4-[1-[4-(4-aminophenoxy)-3-fluorophenyl]cyclopentyl]-2-fluorophenoxy]aniline
CID 139669166
4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)aniline
CID 19805070
2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cycloheptyl]phenol
CID 139824515
4-[2-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)aniline
CID 18793542
4-(2-iodophenoxy)-3-(trifluoromethyl)aniline
CID 55191480
4-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]-N-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]anilino]phenoxy]-3-(trifluoromethyl)aniline
CID 90293468
4-[4-[1-[4-(4-aminophenoxy)-3-(trifluoromethyl)phenyl]-4-(4-octylphenyl)cyclohexyl]-2-(trifluoromethyl)phenoxy]aniline
CID 19927208
4-methyl-1-[4-methyl-2-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)benzene
CID 54396173

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-tert-butylphenyl]cyclopentyl]-2-tert-butylphenoxy]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[4-[1-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-tert-butylphenyl]cyclopentyl]-2-tert-butylphenoxy]-3-(trifluoromethyl)aniline (CID 139899829) is 4-[4-[1-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-tert-butylphenyl]cyclopentyl]-2-tert-butylphenoxy]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[4-[1-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-tert-butylphenyl]cyclopentyl]-2-tert-butylphenoxy]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[4-[1-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-tert-butylphenyl]cyclopentyl]-2-tert-butylphenoxy]-3-(trifluoromethyl)aniline is CC(C)(C)c1cc(C2(c3ccc(Oc4ccc(N)cc4C(F)(F)F)c(C(C)(C)C)c3)CCCC2)ccc1Oc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[1-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-tert-butylphenyl]cyclopentyl]-2-tert-butylphenoxy]-3-(trifluoromethyl)aniline?
The InChIKey is HWZUBGLAQZCTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F6N2O2/c1-35(2,3)27-19-23(9-13-31(27)48-33-15-11-25(46)21-29(33)38(40,41)42)37(17-7-8-18-37)24-10-14-32(28(20-24)36(4,5)6)49-34-16-12-26(47)22-30(34)39(43,44)45/h9-16,19-22H,7-8,17-18,46-47H2,1-6H3.
What are the key properties of 4-[4-[1-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-tert-butylphenyl]cyclopentyl]-2-tert-butylphenoxy]-3-(trifluoromethyl)aniline?
4-[4-[1-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-tert-butylphenyl]cyclopentyl]-2-tert-butylphenoxy]-3-(trifluoromethyl)aniline has a molecular weight of 684.77 g/mol, XLogP of 11.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[4-[4-amino-2-(trifluoromethyl)phenoxy]-3-tert-butylphenyl]cyclopentyl]-2-tert-butylphenoxy]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 139899829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).