2-[1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline

C32H21F6NO — CID 170397564

IUPAC2-[1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline
SMILESC=C(Oc1ccccc1N)c1ccc(-c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)c2ccccc12
InChIInChI=1S/C32H21F6NO/c1-19(40-30-12-5-4-11-29(30)39)25-13-14-26(28-10-3-2-9-27(25)28)21-8-6-7-20(15-21)22-16-23(31(33,34)35)18-24(17-22)32(36,37)38/h2-18H,1,39H2
InChIKeyYERWHNFIODKECI-UHFFFAOYSA-N
MW549.51 g/mol
LogP9.84
Rot. Bonds5

About 2-[1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline

2-[1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline (PubChem CID 170397564) has the molecular formula C32H21F6NO and a molecular weight of 549.51 g/mol. Its IUPAC name is 2-[1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline.

Molecular Properties

Compound Name2-[1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline
PubChem CID170397564
Molecular FormulaC32H21F6NO
Molecular Weight549.51 g/mol
Exact Mass549.15
IUPAC Name2-[1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline
SMILESC=C(Oc1ccccc1N)c1ccc(-c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)c2ccccc12
InChIInChI=1S/C32H21F6NO/c1-19(40-30-12-5-4-11-29(30)39)25-13-14-26(28-10-3-2-9-27(25)28)21-8-6-7-20(15-21)22-16-23(31(33,34)35)18-24(17-22)32(36,37)38/h2-18H,1,39H2
InChIKeyYERWHNFIODKECI-UHFFFAOYSA-N
XLogP9.84
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.51
LogP ≤ 59.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline?
The IUPAC name of 2-[1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline (CID 170397564) is 2-[1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline.
What is the SMILES notation for 2-[1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline?
The canonical SMILES for 2-[1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline is C=C(Oc1ccccc1N)c1ccc(-c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)c2ccccc12.
What is the InChIKey of 2-[1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline?
The InChIKey is YERWHNFIODKECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21F6NO/c1-19(40-30-12-5-4-11-29(30)39)25-13-14-26(28-10-3-2-9-27(25)28)21-8-6-7-20(15-21)22-16-23(31(33,34)35)18-24(17-22)32(36,37)38/h2-18H,1,39H2.
What are the key properties of 2-[1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline?
2-[1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline has a molecular weight of 549.51 g/mol, XLogP of 9.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline is sourced from PubChem (CID 170397564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).