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

C40H11F25N2 — CID 166974338

IUPAC5-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
SMILESCc1c(F)c(F)c(N(c2cc(-c3ccccc3)cc(N(c3c(F)c(F)c(C(F)(F)F)c(F)c3F)c3c(F)c(F)c(C(F)(F)F)c(F)c3F)c2)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(F)c1F
InChIInChI=1S/C40H11F25N2/c1-10-18(41)26(49)34(27(50)19(10)42)66(35-28(51)20(43)15(38(57,58)59)21(44)29(35)52)13-7-12(11-5-3-2-4-6-11)8-14(9-13)67(36-30(53)22(45)16(39(60,61)62)23(46)31(36)54)37-32(55)24(47)17(40(63,64)65)25(48)33(37)56/h2-9H,1H3
InChIKeyHCKIEPCJWCTMKU-UHFFFAOYSA-N
MW994.49 g/mol
LogP15.88
Rot. Bonds7

About 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

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 (PubChem CID 166974338) has the molecular formula C40H11F25N2 and a molecular weight of 994.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID166974338
Molecular FormulaC40H11F25N2
Molecular Weight994.49 g/mol
Exact Mass994.05
IUPAC Name5-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
SMILESCc1c(F)c(F)c(N(c2cc(-c3ccccc3)cc(N(c3c(F)c(F)c(C(F)(F)F)c(F)c3F)c3c(F)c(F)c(C(F)(F)F)c(F)c3F)c2)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(F)c1F
InChIInChI=1S/C40H11F25N2/c1-10-18(41)26(49)34(27(50)19(10)42)66(35-28(51)20(43)15(38(57,58)59)21(44)29(35)52)13-7-12(11-5-3-2-4-6-11)8-14(9-13)67(36-30(53)22(45)16(39(60,61)62)23(46)31(36)54)37-32(55)24(47)17(40(63,64)65)25(48)33(37)56/h2-9H,1H3
InChIKeyHCKIEPCJWCTMKU-UHFFFAOYSA-N
XLogP15.88
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.49
LogP ≤ 515.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
N,N-bis[3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
CID 166974287
4-phenyl-N-(4-phenylphenyl)-N-[4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]aniline
CID 163845903
1,2,4-trifluoro-3,5-dimethyl-6-(trifluoromethyl)benzene
CID 146848679
5-(4-methylphenyl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 121295814
1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-phenylphenyl)-5-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine
CID 90097413
1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N,5-tris(4-phenylphenyl)benzene-1,3-diamine
CID 90097412
1-N,1-N,3-N,3-N-tetramethyl-5-phenylbenzene-1,3-diamine
CID 102138083
1-methyl-3-phenyl-5-(trifluoromethyl)benzene
CID 46315073
N,N-bis(4-methylphenyl)-3,5-bis(3-phenylphenyl)aniline
CID 170047291
2-fluoro-1,3,5-triphenylbenzene
CID 146653815
(2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]borane
CID 174104854

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(F)c(F)c(N(c2cc(-c3ccccc3)cc(N(c3c(F)c(F)c(C(F)(F)F)c(F)c3F)c3c(F)c(F)c(C(F)(F)F)c(F)c3F)c2)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(F)c1F.
What is the InChIKey of 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?
The InChIKey is HCKIEPCJWCTMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H11F25N2/c1-10-18(41)26(49)34(27(50)19(10)42)66(35-28(51)20(43)15(38(57,58)59)21(44)29(35)52)13-7-12(11-5-3-2-4-6-11)8-14(9-13)67(36-30(53)22(45)16(39(60,61)62)23(46)31(36)54)37-32(55)24(47)17(40(63,64)65)25(48)33(37)56/h2-9H,1H3.
What are the key properties of 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?
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 has a molecular weight of 994.49 g/mol, XLogP of 15.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166974338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).