3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(bromomethyl)naphthalen-1-yl]-2-(bromomethyl)naphthalene

C38H20Br2F12 — CID 101473013

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(bromomethyl)naphthalen-1-yl]-2-(bromomethyl)naphthalene
SMILESFC(F)(F)c1cc(-c2cc3ccccc3c(-c3c(CBr)c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc4ccccc34)c2CBr)cc(C(F)(F)F)c1
InChIInChI=1S/C38H20Br2F12/c39-17-31-29(21-9-23(35(41,42)43)15-24(10-21)36(44,45)46)13-19-5-1-3-7-27(19)33(31)34-28-8-4-2-6-20(28)14-30(32(34)18-40)22-11-25(37(47,48)49)16-26(12-22)38(50,51)52/h1-16H,17-18H2
InChIKeyGAWHALSJWDLTTG-UHFFFAOYSA-N
MW864.36 g/mol
LogP14.86
Rot. Bonds5

About 3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(bromomethyl)naphthalen-1-yl]-2-(bromomethyl)naphthalene

3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(bromomethyl)naphthalen-1-yl]-2-(bromomethyl)naphthalene (PubChem CID 101473013) has the molecular formula C38H20Br2F12 and a molecular weight of 864.36 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(bromomethyl)naphthalen-1-yl]-2-(bromomethyl)naphthalene.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(bromomethyl)naphthalen-1-yl]-2-(bromomethyl)naphthalene
PubChem CID101473013
Molecular FormulaC38H20Br2F12
Molecular Weight864.36 g/mol
Exact Mass861.97
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(bromomethyl)naphthalen-1-yl]-2-(bromomethyl)naphthalene
SMILESFC(F)(F)c1cc(-c2cc3ccccc3c(-c3c(CBr)c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc4ccccc34)c2CBr)cc(C(F)(F)F)c1
InChIInChI=1S/C38H20Br2F12/c39-17-31-29(21-9-23(35(41,42)43)15-24(10-21)36(44,45)46)13-19-5-1-3-7-27(19)33(31)34-28-8-4-2-6-20(28)14-30(32(34)18-40)22-11-25(37(47,48)49)16-26(12-22)38(50,51)52/h1-16H,17-18H2
InChIKeyGAWHALSJWDLTTG-UHFFFAOYSA-N
XLogP14.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.36
LogP ≤ 514.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(bromomethyl)naphthalen-1-yl]-2-(bromomethyl)naphthalene?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(bromomethyl)naphthalen-1-yl]-2-(bromomethyl)naphthalene (CID 101473013) is 3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(bromomethyl)naphthalen-1-yl]-2-(bromomethyl)naphthalene.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(bromomethyl)naphthalen-1-yl]-2-(bromomethyl)naphthalene?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(bromomethyl)naphthalen-1-yl]-2-(bromomethyl)naphthalene is FC(F)(F)c1cc(-c2cc3ccccc3c(-c3c(CBr)c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc4ccccc34)c2CBr)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(bromomethyl)naphthalen-1-yl]-2-(bromomethyl)naphthalene?
The InChIKey is GAWHALSJWDLTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20Br2F12/c39-17-31-29(21-9-23(35(41,42)43)15-24(10-21)36(44,45)46)13-19-5-1-3-7-27(19)33(31)34-28-8-4-2-6-20(28)14-30(32(34)18-40)22-11-25(37(47,48)49)16-26(12-22)38(50,51)52/h1-16H,17-18H2.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(bromomethyl)naphthalen-1-yl]-2-(bromomethyl)naphthalene?
3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(bromomethyl)naphthalen-1-yl]-2-(bromomethyl)naphthalene has a molecular weight of 864.36 g/mol, XLogP of 14.86, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-(bromomethyl)naphthalen-1-yl]-2-(bromomethyl)naphthalene is sourced from PubChem (CID 101473013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).