[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-[2-(trifluoromethoxy)phenyl]methanamine

C31H22F6N2O — CID 87202430

IUPAC[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-[2-(trifluoromethoxy)phenyl]methanamine
SMILESNC(c1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C31H22F6N2O/c32-30(33,34)25-14-7-13-24-27(22(18-39-29(24)25)16-19-8-2-1-3-9-19)20-10-6-11-21(17-20)28(38)23-12-4-5-15-26(23)40-31(35,36)37/h1-15,17-18,28H,16,38H2
InChIKeyYDFVCFBAVIEBIF-UHFFFAOYSA-N
MW552.52 g/mol
LogP8.46
Rot. Bonds6

About [3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-[2-(trifluoromethoxy)phenyl]methanamine

[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-[2-(trifluoromethoxy)phenyl]methanamine (PubChem CID 87202430) has the molecular formula C31H22F6N2O and a molecular weight of 552.52 g/mol. Its IUPAC name is [3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-[2-(trifluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-[2-(trifluoromethoxy)phenyl]methanamine
PubChem CID87202430
Molecular FormulaC31H22F6N2O
Molecular Weight552.52 g/mol
Exact Mass552.16
IUPAC Name[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-[2-(trifluoromethoxy)phenyl]methanamine
SMILESNC(c1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C31H22F6N2O/c32-30(33,34)25-14-7-13-24-27(22(18-39-29(24)25)16-19-8-2-1-3-9-19)20-10-6-11-21(17-20)28(38)23-12-4-5-15-26(23)40-31(35,36)37/h1-15,17-18,28H,16,38H2
InChIKeyYDFVCFBAVIEBIF-UHFFFAOYSA-N
XLogP8.46
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.52
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-[2-(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of [3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-[2-(trifluoromethoxy)phenyl]methanamine (CID 87202430) is [3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-[2-(trifluoromethoxy)phenyl]methanamine.
What is the SMILES notation for [3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-[2-(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for [3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-[2-(trifluoromethoxy)phenyl]methanamine is NC(c1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1)c1ccccc1OC(F)(F)F.
What is the InChIKey of [3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-[2-(trifluoromethoxy)phenyl]methanamine?
The InChIKey is YDFVCFBAVIEBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F6N2O/c32-30(33,34)25-14-7-13-24-27(22(18-39-29(24)25)16-19-8-2-1-3-9-19)20-10-6-11-21(17-20)28(38)23-12-4-5-15-26(23)40-31(35,36)37/h1-15,17-18,28H,16,38H2.
What are the key properties of [3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-[2-(trifluoromethoxy)phenyl]methanamine?
[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-[2-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 552.52 g/mol, XLogP of 8.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-[2-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 87202430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).