N,N-bis[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline

C43H6F27N — CID 166974287

IUPACN,N-bis[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
SMILESFc1c(F)c(F)c(-c2cc(-c3c(F)c(F)c(F)c(F)c3F)cc(N(c3cc(-c4c(F)c(F)c(F)c(F)c4F)cc(-c4c(F)c(F)c(F)c(F)c4F)c3)c3c(F)c(F)c(C(F)(F)F)c(F)c3F)c2)c(F)c1F
InChIInChI=1S/C43H6F27N/c44-18-13(19(45)29(55)36(62)28(18)54)7-1-8(14-20(46)30(56)37(63)31(57)21(14)47)4-11(3-7)71(42-40(66)26(52)17(43(68,69)70)27(53)41(42)67)12-5-9(15-22(48)32(58)38(64)33(59)23(15)49)2-10(6-12)16-24(50)34(60)39(65)35(61)25(16)51/h1-6H
InChIKeyXXCCFTPNHBIDMI-UHFFFAOYSA-N
MW1049.47 g/mol
LogP16.18
Rot. Bonds7

About N,N-bis[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline

N,N-bis[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline (PubChem CID 166974287) has the molecular formula C43H6F27N and a molecular weight of 1049.47 g/mol. Its IUPAC name is N,N-bis[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN,N-bis[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
PubChem CID166974287
Molecular FormulaC43H6F27N
Molecular Weight1049.47 g/mol
Exact Mass1049.01
IUPAC NameN,N-bis[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
SMILESFc1c(F)c(F)c(-c2cc(-c3c(F)c(F)c(F)c(F)c3F)cc(N(c3cc(-c4c(F)c(F)c(F)c(F)c4F)cc(-c4c(F)c(F)c(F)c(F)c4F)c3)c3c(F)c(F)c(C(F)(F)F)c(F)c3F)c2)c(F)c1F
InChIInChI=1S/C43H6F27N/c44-18-13(19(45)29(55)36(62)28(18)54)7-1-8(14-20(46)30(56)37(63)31(57)21(14)47)4-11(3-7)71(42-40(66)26(52)17(43(68,69)70)27(53)41(42)67)12-5-9(15-22(48)32(58)38(64)33(59)23(15)49)2-10(6-12)16-24(50)34(60)39(65)35(61)25(16)51/h1-6H
InChIKeyXXCCFTPNHBIDMI-UHFFFAOYSA-N
XLogP16.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.47
LogP ≤ 516.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-phenyl-1-N-(2,3,5,6-tetrafluoro-4-methylphenyl)-1-N,3-N,3-N-tris[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]benzene-1,3-diamine
CID 166974338
N-[3,5-bis(2,3-difluorophenyl)phenyl]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)-N-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]aniline
CID 166974188
1,2,4,5-tetrafluoro-3-(4-methoxyphenyl)-6-(trifluoromethyl)benzene
CID 71424392
2,3,5,6-tetrafluoro-1-N-phenyl-1-N-(2,3,5,6-tetrafluoro-4-methylphenyl)-4-N-[2,3,5,6-tetrafluoro-4-(N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anilino)phenyl]-4-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]benzene-1,4-diamine
CID 166974181
1-N,1-N-bis[4-(2,3,4,5,6-pentafluoro-N-(2,3,4,5,6-pentafluorophenyl)anilino)-2,5-bis(trifluoromethyl)phenyl]-4-N,4-N-bis(2,3,4,5,6-pentafluorophenyl)-2,5-bis(trifluoromethyl)benzene-1,4-diamine
CID 59711272
ethane;1,2,3,5-tetrafluoro-4,6-bis(trifluoromethyl)benzene
CID 145102025
[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]silane
CID 154500712
1,2,3,4,5,6,8-heptafluoro-7-(trifluoromethyl)naphthalene
CID 4313794
1,3,5-trifluoro-2-[2,4,6-trifluoro-3,5-bis(trifluoromethyl)phenyl]-4,6-bis(trifluoromethyl)benzene
CID 178120433
1,2,3,4,6-pentafluoro-9,10-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene
CID 87428714
4-(2,3,4,5,6-pentafluorophenyl)-N,N-diphenylaniline
CID 102107695
4-[3-[3-(3,5-dipyridin-4-ylphenyl)-2,4,5,6-tetrafluorophenyl]-5-pyridin-4-ylphenyl]pyridine
CID 132917715

Frequently Asked Questions

What is the IUPAC name of N,N-bis[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline?
The IUPAC name of N,N-bis[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline (CID 166974287) is N,N-bis[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N,N-bis[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline?
The canonical SMILES for N,N-bis[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline is Fc1c(F)c(F)c(-c2cc(-c3c(F)c(F)c(F)c(F)c3F)cc(N(c3cc(-c4c(F)c(F)c(F)c(F)c4F)cc(-c4c(F)c(F)c(F)c(F)c4F)c3)c3c(F)c(F)c(C(F)(F)F)c(F)c3F)c2)c(F)c1F.
What is the InChIKey of N,N-bis[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline?
The InChIKey is XXCCFTPNHBIDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H6F27N/c44-18-13(19(45)29(55)36(62)28(18)54)7-1-8(14-20(46)30(56)37(63)31(57)21(14)47)4-11(3-7)71(42-40(66)26(52)17(43(68,69)70)27(53)41(42)67)12-5-9(15-22(48)32(58)38(64)33(59)23(15)49)2-10(6-12)16-24(50)34(60)39(65)35(61)25(16)51/h1-6H.
What are the key properties of N,N-bis[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline?
N,N-bis[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline has a molecular weight of 1049.47 g/mol, XLogP of 16.18, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 166974287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).