N-[2-fluoro-2-[2-(trifluoromethyl)phenyl]ethyl]-2-phenoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]aniline

C29H22F7NO2 — CID 22564262

IUPACN-[2-fluoro-2-[2-(trifluoromethyl)phenyl]ethyl]-2-phenoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]aniline
SMILESFC(CN(Cc1ccccc1OC(F)(F)F)c1ccccc1Oc1ccccc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C29H22F7NO2/c30-24(22-13-5-6-14-23(22)28(31,32)33)19-37(18-20-10-4-8-16-26(20)39-29(34,35)36)25-15-7-9-17-27(25)38-21-11-2-1-3-12-21/h1-17,24H,18-19H2
InChIKeyRPWZUQQMTOOGJT-UHFFFAOYSA-N
MW549.49 g/mol
LogP9.11
Rot. Bonds9

About N-[2-fluoro-2-[2-(trifluoromethyl)phenyl]ethyl]-2-phenoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]aniline

N-[2-fluoro-2-[2-(trifluoromethyl)phenyl]ethyl]-2-phenoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]aniline (PubChem CID 22564262) has the molecular formula C29H22F7NO2 and a molecular weight of 549.49 g/mol. Its IUPAC name is N-[2-fluoro-2-[2-(trifluoromethyl)phenyl]ethyl]-2-phenoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]aniline.

Molecular Properties

Compound NameN-[2-fluoro-2-[2-(trifluoromethyl)phenyl]ethyl]-2-phenoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]aniline
PubChem CID22564262
Molecular FormulaC29H22F7NO2
Molecular Weight549.49 g/mol
Exact Mass549.15
IUPAC NameN-[2-fluoro-2-[2-(trifluoromethyl)phenyl]ethyl]-2-phenoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]aniline
SMILESFC(CN(Cc1ccccc1OC(F)(F)F)c1ccccc1Oc1ccccc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C29H22F7NO2/c30-24(22-13-5-6-14-23(22)28(31,32)33)19-37(18-20-10-4-8-16-26(20)39-29(34,35)36)25-15-7-9-17-27(25)38-21-11-2-1-3-12-21/h1-17,24H,18-19H2
InChIKeyRPWZUQQMTOOGJT-UHFFFAOYSA-N
XLogP9.11
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.49
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-2-[2-(trifluoromethyl)phenyl]ethyl]-2-phenoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]aniline?
The IUPAC name of N-[2-fluoro-2-[2-(trifluoromethyl)phenyl]ethyl]-2-phenoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]aniline (CID 22564262) is N-[2-fluoro-2-[2-(trifluoromethyl)phenyl]ethyl]-2-phenoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]aniline.
What is the SMILES notation for N-[2-fluoro-2-[2-(trifluoromethyl)phenyl]ethyl]-2-phenoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]aniline?
The canonical SMILES for N-[2-fluoro-2-[2-(trifluoromethyl)phenyl]ethyl]-2-phenoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]aniline is FC(CN(Cc1ccccc1OC(F)(F)F)c1ccccc1Oc1ccccc1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[2-fluoro-2-[2-(trifluoromethyl)phenyl]ethyl]-2-phenoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]aniline?
The InChIKey is RPWZUQQMTOOGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F7NO2/c30-24(22-13-5-6-14-23(22)28(31,32)33)19-37(18-20-10-4-8-16-26(20)39-29(34,35)36)25-15-7-9-17-27(25)38-21-11-2-1-3-12-21/h1-17,24H,18-19H2.
What are the key properties of N-[2-fluoro-2-[2-(trifluoromethyl)phenyl]ethyl]-2-phenoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]aniline?
N-[2-fluoro-2-[2-(trifluoromethyl)phenyl]ethyl]-2-phenoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]aniline has a molecular weight of 549.49 g/mol, XLogP of 9.11, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-2-[2-(trifluoromethyl)phenyl]ethyl]-2-phenoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]aniline is sourced from PubChem (CID 22564262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).