N-[1-[4-[1-[amino(tert-butyl)amino]ethenyl]phenyl]ethenyl]-4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline

C32H35F6N3 — CID 170142023

IUPACN-[1-[4-[1-[amino(tert-butyl)amino]ethenyl]phenyl]ethenyl]-4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline
SMILESC=C(Nc1ccc(-c2ccc(C(C)(C)C)cc2C(F)(F)F)c(C(F)(F)F)c1)c1ccc(C(=C)N(N)C(C)(C)C)cc1
InChIInChI=1S/C32H35F6N3/c1-19(21-9-11-22(12-10-21)20(2)41(39)30(6,7)8)40-24-14-16-26(28(18-24)32(36,37)38)25-15-13-23(29(3,4)5)17-27(25)31(33,34)35/h9-18,40H,1-2,39H2,3-8H3
InChIKeyULNUDGDGGANWJT-UHFFFAOYSA-N
MW575.64 g/mol
LogP9.72
Rot. Bonds6

About N-[1-[4-[1-[amino(tert-butyl)amino]ethenyl]phenyl]ethenyl]-4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline

N-[1-[4-[1-[amino(tert-butyl)amino]ethenyl]phenyl]ethenyl]-4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline (PubChem CID 170142023) has the molecular formula C32H35F6N3 and a molecular weight of 575.64 g/mol. Its IUPAC name is N-[1-[4-[1-[amino(tert-butyl)amino]ethenyl]phenyl]ethenyl]-4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[1-[4-[1-[amino(tert-butyl)amino]ethenyl]phenyl]ethenyl]-4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline
PubChem CID170142023
Molecular FormulaC32H35F6N3
Molecular Weight575.64 g/mol
Exact Mass575.27
IUPAC NameN-[1-[4-[1-[amino(tert-butyl)amino]ethenyl]phenyl]ethenyl]-4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline
SMILESC=C(Nc1ccc(-c2ccc(C(C)(C)C)cc2C(F)(F)F)c(C(F)(F)F)c1)c1ccc(C(=C)N(N)C(C)(C)C)cc1
InChIInChI=1S/C32H35F6N3/c1-19(21-9-11-22(12-10-21)20(2)41(39)30(6,7)8)40-24-14-16-26(28(18-24)32(36,37)38)25-15-13-23(29(3,4)5)17-27(25)31(33,34)35/h9-18,40H,1-2,39H2,3-8H3
InChIKeyULNUDGDGGANWJT-UHFFFAOYSA-N
XLogP9.72
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.64
LogP ≤ 59.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-bis[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 148615789
N-[2-amino-5-[[4-[1-[4-[4-(tert-butylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)anilino]ethenyl]benzoyl]amino]phenyl]-4-(2,2-dimethylbutyl)benzamide
CID 143543056
4-N-[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]-1-N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]benzene-1,4-dicarboxamide
CID 129012920
4-tert-butyl-2-(trifluoromethyl)phenol
CID 12652102
4-N-(2-methylhexan-2-yl)-1-N-[4-[4-(2-methylpentan-2-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 170010313
4-tert-butyl-N-[4-[4-[[4-[5-[2-(2-ethyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide
CID 148536377
N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4-formylbenzamide;2-methylpropane
CID 142377854
N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 72713554
4-[(3-methyl-4-sulfanylbut-1-en-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 156841924
2-[2-[2,4-bis(trifluoromethyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 138498905
1-[4-amino-3-(trifluoromethyl)anilino]ethenol
CID 143635678
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 65483573

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1-[amino(tert-butyl)amino]ethenyl]phenyl]ethenyl]-4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[1-[4-[1-[amino(tert-butyl)amino]ethenyl]phenyl]ethenyl]-4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline (CID 170142023) is N-[1-[4-[1-[amino(tert-butyl)amino]ethenyl]phenyl]ethenyl]-4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[1-[4-[1-[amino(tert-butyl)amino]ethenyl]phenyl]ethenyl]-4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[1-[4-[1-[amino(tert-butyl)amino]ethenyl]phenyl]ethenyl]-4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline is C=C(Nc1ccc(-c2ccc(C(C)(C)C)cc2C(F)(F)F)c(C(F)(F)F)c1)c1ccc(C(=C)N(N)C(C)(C)C)cc1.
What is the InChIKey of N-[1-[4-[1-[amino(tert-butyl)amino]ethenyl]phenyl]ethenyl]-4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline?
The InChIKey is ULNUDGDGGANWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F6N3/c1-19(21-9-11-22(12-10-21)20(2)41(39)30(6,7)8)40-24-14-16-26(28(18-24)32(36,37)38)25-15-13-23(29(3,4)5)17-27(25)31(33,34)35/h9-18,40H,1-2,39H2,3-8H3.
What are the key properties of N-[1-[4-[1-[amino(tert-butyl)amino]ethenyl]phenyl]ethenyl]-4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline?
N-[1-[4-[1-[amino(tert-butyl)amino]ethenyl]phenyl]ethenyl]-4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline has a molecular weight of 575.64 g/mol, XLogP of 9.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[1-[amino(tert-butyl)amino]ethenyl]phenyl]ethenyl]-4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 170142023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).