3-fluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]aniline

C29H22F7NO2 — CID 59192957

IUPAC3-fluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]aniline
SMILESFc1cccc(NCC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C29H22F7NO2/c30-23-11-6-12-24(17-23)37-19-27(18-20-7-2-1-3-8-20,21-9-4-13-25(15-21)38-28(31,32)33)22-10-5-14-26(16-22)39-29(34,35)36/h1-17,37H,18-19H2
InChIKeyGGAPQCWVNXNQHU-UHFFFAOYSA-N
MW549.49 g/mol
LogP8.26
Rot. Bonds9

About 3-fluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]aniline

3-fluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]aniline (PubChem CID 59192957) has the molecular formula C29H22F7NO2 and a molecular weight of 549.49 g/mol. Its IUPAC name is 3-fluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]aniline.

Molecular Properties

Compound Name3-fluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]aniline
PubChem CID59192957
Molecular FormulaC29H22F7NO2
Molecular Weight549.49 g/mol
Exact Mass549.15
IUPAC Name3-fluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]aniline
SMILESFc1cccc(NCC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C29H22F7NO2/c30-23-11-6-12-24(17-23)37-19-27(18-20-7-2-1-3-8-20,21-9-4-13-25(15-21)38-28(31,32)33)22-10-5-14-26(16-22)39-29(34,35)36/h1-17,37H,18-19H2
InChIKeyGGAPQCWVNXNQHU-UHFFFAOYSA-N
XLogP8.26
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.49
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]aniline?
The IUPAC name of 3-fluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]aniline (CID 59192957) is 3-fluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]aniline.
What is the SMILES notation for 3-fluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]aniline?
The canonical SMILES for 3-fluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]aniline is Fc1cccc(NCC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 3-fluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]aniline?
The InChIKey is GGAPQCWVNXNQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F7NO2/c30-23-11-6-12-24(17-23)37-19-27(18-20-7-2-1-3-8-20,21-9-4-13-25(15-21)38-28(31,32)33)22-10-5-14-26(16-22)39-29(34,35)36/h1-17,37H,18-19H2.
What are the key properties of 3-fluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]aniline?
3-fluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]aniline has a molecular weight of 549.49 g/mol, XLogP of 8.26, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]aniline is sourced from PubChem (CID 59192957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).