N-[2-[3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]phenyl]ethyl]-3,5-bis(trifluoromethyl)aniline

C52H40F24N4 — CID 139132044

IUPACN-[2-[3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]phenyl]ethyl]-3,5-bis(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(NCCc2cccc(CCNc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)cc(C(F)(F)F)c1.FC(F)(F)c1cc(NCCc2cccc(CCNc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/2C26H20F12N2/c2*27-23(28,29)17-9-18(24(30,31)32)12-21(11-17)39-6-4-15-2-1-3-16(8-15)5-7-40-22-13-19(25(33,34)35)10-20(14-22)26(36,37)38/h2*1-3,8-14,39-40H,4-7H2
InChIKeyLBGWPNYZROZMSR-UHFFFAOYSA-N
MW1176.87 g/mol
LogP18.14
Rot. Bonds16

About N-[2-[3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]phenyl]ethyl]-3,5-bis(trifluoromethyl)aniline

N-[2-[3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]phenyl]ethyl]-3,5-bis(trifluoromethyl)aniline (PubChem CID 139132044) has the molecular formula C52H40F24N4 and a molecular weight of 1176.87 g/mol. Its IUPAC name is N-[2-[3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]phenyl]ethyl]-3,5-bis(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[2-[3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]phenyl]ethyl]-3,5-bis(trifluoromethyl)aniline
PubChem CID139132044
Molecular FormulaC52H40F24N4
Molecular Weight1176.87 g/mol
Exact Mass1176.29
IUPAC NameN-[2-[3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]phenyl]ethyl]-3,5-bis(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(NCCc2cccc(CCNc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)cc(C(F)(F)F)c1.FC(F)(F)c1cc(NCCc2cccc(CCNc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/2C26H20F12N2/c2*27-23(28,29)17-9-18(24(30,31)32)12-21(11-17)39-6-4-15-2-1-3-16(8-15)5-7-40-22-13-19(25(33,34)35)10-20(14-22)26(36,37)38/h2*1-3,8-14,39-40H,4-7H2
InChIKeyLBGWPNYZROZMSR-UHFFFAOYSA-N
XLogP18.14
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001176.87
LogP ≤ 518.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-methylphenyl)ethyl]-4-(trifluoromethyl)aniline
CID 63539979
N,N'-bis[3,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine
CID 18328560
3-chloro-N-(2-pyridin-4-ylethyl)-5-(trifluoromethyl)aniline
CID 116699570
N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 23512860
1-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-3-amine
CID 166246765
2-[3-(trifluoromethyl)phenyl]-N-(trimethylsilylmethyl)ethanamine
CID 67402200
N-[2-[3-(trifluoromethyl)phenyl]ethyl]methanesulfonamide
CID 5156375
2-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 3763853
6-N-(2-phenylethyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19138049
3-bromo-N-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)aniline
CID 65491991
1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108901125
2,3,4-trifluoro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 3813210

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]phenyl]ethyl]-3,5-bis(trifluoromethyl)aniline?
The IUPAC name of N-[2-[3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]phenyl]ethyl]-3,5-bis(trifluoromethyl)aniline (CID 139132044) is N-[2-[3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]phenyl]ethyl]-3,5-bis(trifluoromethyl)aniline.
What is the SMILES notation for N-[2-[3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]phenyl]ethyl]-3,5-bis(trifluoromethyl)aniline?
The canonical SMILES for N-[2-[3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]phenyl]ethyl]-3,5-bis(trifluoromethyl)aniline is FC(F)(F)c1cc(NCCc2cccc(CCNc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)cc(C(F)(F)F)c1.FC(F)(F)c1cc(NCCc2cccc(CCNc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]phenyl]ethyl]-3,5-bis(trifluoromethyl)aniline?
The InChIKey is LBGWPNYZROZMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H20F12N2/c2*27-23(28,29)17-9-18(24(30,31)32)12-21(11-17)39-6-4-15-2-1-3-16(8-15)5-7-40-22-13-19(25(33,34)35)10-20(14-22)26(36,37)38/h2*1-3,8-14,39-40H,4-7H2.
What are the key properties of N-[2-[3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]phenyl]ethyl]-3,5-bis(trifluoromethyl)aniline?
N-[2-[3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]phenyl]ethyl]-3,5-bis(trifluoromethyl)aniline has a molecular weight of 1176.87 g/mol, XLogP of 18.14, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]phenyl]ethyl]-3,5-bis(trifluoromethyl)aniline is sourced from PubChem (CID 139132044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).