N-(3,4-difluorophenyl)-3-fluoro-4-methyl-N-phenylaniline;3-fluoro-N-(4-fluoro-3-methylphenyl)-4-methyl-N-phenylaniline;1,2,3,4,5-pentafluoro-6-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene

C52H34F14N2 — CID 157250800

IUPACN-(3,4-difluorophenyl)-3-fluoro-4-methyl-N-phenylaniline;3-fluoro-N-(4-fluoro-3-methylphenyl)-4-methyl-N-phenylaniline;1,2,3,4,5-pentafluoro-6-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene
SMILESCc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Cc1cc(N(c2ccccc2)c2ccc(C)c(F)c2)ccc1F.Cc1ccc(N(c2ccccc2)c2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C20H17F2N.C19H14F3N.C13H3F9/c1-14-8-9-18(13-20(14)22)23(16-6-4-3-5-7-16)17-10-11-19(21)15(2)12-17;1-13-7-8-15(11-18(13)21)23(14-5-3-2-4-6-14)16-9-10-17(20)19(22)12-16;1-2-5(14)7(16)3(8(17)6(2)15)4-9(18)11(20)13(22)12(21)10(4)19/h3-13H,1-2H3;2-12H,1H3;1H3
InChIKeyAWHXGYDOMVXRLQ-UHFFFAOYSA-N
MW952.83 g/mol
LogP16.85
Rot. Bonds7

About N-(3,4-difluorophenyl)-3-fluoro-4-methyl-N-phenylaniline;3-fluoro-N-(4-fluoro-3-methylphenyl)-4-methyl-N-phenylaniline;1,2,3,4,5-pentafluoro-6-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene

N-(3,4-difluorophenyl)-3-fluoro-4-methyl-N-phenylaniline;3-fluoro-N-(4-fluoro-3-methylphenyl)-4-methyl-N-phenylaniline;1,2,3,4,5-pentafluoro-6-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene (PubChem CID 157250800) has the molecular formula C52H34F14N2 and a molecular weight of 952.83 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-3-fluoro-4-methyl-N-phenylaniline;3-fluoro-N-(4-fluoro-3-methylphenyl)-4-methyl-N-phenylaniline;1,2,3,4,5-pentafluoro-6-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-3-fluoro-4-methyl-N-phenylaniline;3-fluoro-N-(4-fluoro-3-methylphenyl)-4-methyl-N-phenylaniline;1,2,3,4,5-pentafluoro-6-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene
PubChem CID157250800
Molecular FormulaC52H34F14N2
Molecular Weight952.83 g/mol
Exact Mass952.25
IUPAC NameN-(3,4-difluorophenyl)-3-fluoro-4-methyl-N-phenylaniline;3-fluoro-N-(4-fluoro-3-methylphenyl)-4-methyl-N-phenylaniline;1,2,3,4,5-pentafluoro-6-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene
SMILESCc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Cc1cc(N(c2ccccc2)c2ccc(C)c(F)c2)ccc1F.Cc1ccc(N(c2ccccc2)c2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C20H17F2N.C19H14F3N.C13H3F9/c1-14-8-9-18(13-20(14)22)23(16-6-4-3-5-7-16)17-10-11-19(21)15(2)12-17;1-13-7-8-15(11-18(13)21)23(14-5-3-2-4-6-14)16-9-10-17(20)19(22)12-16;1-2-5(14)7(16)3(8(17)6(2)15)4-9(18)11(20)13(22)12(21)10(4)19/h3-13H,1-2H3;2-12H,1H3;1H3
InChIKeyAWHXGYDOMVXRLQ-UHFFFAOYSA-N
XLogP16.85
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.83
LogP ≤ 516.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-3-fluoro-4-methyl-N-phenylaniline;3-fluoro-N-(4-fluoro-3-methylphenyl)-4-methyl-N-phenylaniline;1,2,3,4,5-pentafluoro-6-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene?
The IUPAC name of N-(3,4-difluorophenyl)-3-fluoro-4-methyl-N-phenylaniline;3-fluoro-N-(4-fluoro-3-methylphenyl)-4-methyl-N-phenylaniline;1,2,3,4,5-pentafluoro-6-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene (CID 157250800) is N-(3,4-difluorophenyl)-3-fluoro-4-methyl-N-phenylaniline;3-fluoro-N-(4-fluoro-3-methylphenyl)-4-methyl-N-phenylaniline;1,2,3,4,5-pentafluoro-6-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene.
What is the SMILES notation for N-(3,4-difluorophenyl)-3-fluoro-4-methyl-N-phenylaniline;3-fluoro-N-(4-fluoro-3-methylphenyl)-4-methyl-N-phenylaniline;1,2,3,4,5-pentafluoro-6-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene?
The canonical SMILES for N-(3,4-difluorophenyl)-3-fluoro-4-methyl-N-phenylaniline;3-fluoro-N-(4-fluoro-3-methylphenyl)-4-methyl-N-phenylaniline;1,2,3,4,5-pentafluoro-6-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene is Cc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Cc1cc(N(c2ccccc2)c2ccc(C)c(F)c2)ccc1F.Cc1ccc(N(c2ccccc2)c2ccc(F)c(F)c2)cc1F.
What is the InChIKey of N-(3,4-difluorophenyl)-3-fluoro-4-methyl-N-phenylaniline;3-fluoro-N-(4-fluoro-3-methylphenyl)-4-methyl-N-phenylaniline;1,2,3,4,5-pentafluoro-6-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene?
The InChIKey is AWHXGYDOMVXRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N.C19H14F3N.C13H3F9/c1-14-8-9-18(13-20(14)22)23(16-6-4-3-5-7-16)17-10-11-19(21)15(2)12-17;1-13-7-8-15(11-18(13)21)23(14-5-3-2-4-6-14)16-9-10-17(20)19(22)12-16;1-2-5(14)7(16)3(8(17)6(2)15)4-9(18)11(20)13(22)12(21)10(4)19/h3-13H,1-2H3;2-12H,1H3;1H3.
What are the key properties of N-(3,4-difluorophenyl)-3-fluoro-4-methyl-N-phenylaniline;3-fluoro-N-(4-fluoro-3-methylphenyl)-4-methyl-N-phenylaniline;1,2,3,4,5-pentafluoro-6-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene?
N-(3,4-difluorophenyl)-3-fluoro-4-methyl-N-phenylaniline;3-fluoro-N-(4-fluoro-3-methylphenyl)-4-methyl-N-phenylaniline;1,2,3,4,5-pentafluoro-6-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene has a molecular weight of 952.83 g/mol, XLogP of 16.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-3-fluoro-4-methyl-N-phenylaniline;3-fluoro-N-(4-fluoro-3-methylphenyl)-4-methyl-N-phenylaniline;1,2,3,4,5-pentafluoro-6-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene is sourced from PubChem (CID 157250800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).