5-ethenyl-1,2,3-tris(trifluoromethyl)benzene;3,4,5-tris(trifluoromethyl)benzaldehyde;[3,4,5-tris(trifluoromethyl)phenyl]methanamine

C31H14F27NO — CID 161285326

IUPAC5-ethenyl-1,2,3-tris(trifluoromethyl)benzene;3,4,5-tris(trifluoromethyl)benzaldehyde;[3,4,5-tris(trifluoromethyl)phenyl]methanamine
SMILESC=Cc1cc(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1.NCc1cc(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1.O=Cc1cc(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C11H5F9.C10H6F9N.C10H3F9O/c1-2-5-3-6(9(12,13)14)8(11(18,19)20)7(4-5)10(15,16)17;2*11-8(12,13)5-1-4(3-20)2-6(9(14,15)16)7(5)10(17,18)19/h2-4H,1H2;1-2H,3,20H2;1-3H
InChIKeyVFQDNVNPPDIQDW-UHFFFAOYSA-N
MW929.40 g/mol
LogP14.14
Rot. Bonds3

About 5-ethenyl-1,2,3-tris(trifluoromethyl)benzene;3,4,5-tris(trifluoromethyl)benzaldehyde;[3,4,5-tris(trifluoromethyl)phenyl]methanamine

5-ethenyl-1,2,3-tris(trifluoromethyl)benzene;3,4,5-tris(trifluoromethyl)benzaldehyde;[3,4,5-tris(trifluoromethyl)phenyl]methanamine (PubChem CID 161285326) has the molecular formula C31H14F27NO and a molecular weight of 929.40 g/mol. Its IUPAC name is 5-ethenyl-1,2,3-tris(trifluoromethyl)benzene;3,4,5-tris(trifluoromethyl)benzaldehyde;[3,4,5-tris(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name5-ethenyl-1,2,3-tris(trifluoromethyl)benzene;3,4,5-tris(trifluoromethyl)benzaldehyde;[3,4,5-tris(trifluoromethyl)phenyl]methanamine
PubChem CID161285326
Molecular FormulaC31H14F27NO
Molecular Weight929.40 g/mol
Exact Mass929.06
IUPAC Name5-ethenyl-1,2,3-tris(trifluoromethyl)benzene;3,4,5-tris(trifluoromethyl)benzaldehyde;[3,4,5-tris(trifluoromethyl)phenyl]methanamine
SMILESC=Cc1cc(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1.NCc1cc(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1.O=Cc1cc(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C11H5F9.C10H6F9N.C10H3F9O/c1-2-5-3-6(9(12,13)14)8(11(18,19)20)7(4-5)10(15,16)17;2*11-8(12,13)5-1-4(3-20)2-6(9(14,15)16)7(5)10(17,18)19/h2-4H,1H2;1-2H,3,20H2;1-3H
InChIKeyVFQDNVNPPDIQDW-UHFFFAOYSA-N
XLogP14.14
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.40
LogP ≤ 514.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-1,2,3-tris(trifluoromethyl)benzene;3,4,5-tris(trifluoromethyl)benzaldehyde;[3,4,5-tris(trifluoromethyl)phenyl]methanamine?
The IUPAC name of 5-ethenyl-1,2,3-tris(trifluoromethyl)benzene;3,4,5-tris(trifluoromethyl)benzaldehyde;[3,4,5-tris(trifluoromethyl)phenyl]methanamine (CID 161285326) is 5-ethenyl-1,2,3-tris(trifluoromethyl)benzene;3,4,5-tris(trifluoromethyl)benzaldehyde;[3,4,5-tris(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for 5-ethenyl-1,2,3-tris(trifluoromethyl)benzene;3,4,5-tris(trifluoromethyl)benzaldehyde;[3,4,5-tris(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for 5-ethenyl-1,2,3-tris(trifluoromethyl)benzene;3,4,5-tris(trifluoromethyl)benzaldehyde;[3,4,5-tris(trifluoromethyl)phenyl]methanamine is C=Cc1cc(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1.NCc1cc(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1.O=Cc1cc(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 5-ethenyl-1,2,3-tris(trifluoromethyl)benzene;3,4,5-tris(trifluoromethyl)benzaldehyde;[3,4,5-tris(trifluoromethyl)phenyl]methanamine?
The InChIKey is VFQDNVNPPDIQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F9.C10H6F9N.C10H3F9O/c1-2-5-3-6(9(12,13)14)8(11(18,19)20)7(4-5)10(15,16)17;2*11-8(12,13)5-1-4(3-20)2-6(9(14,15)16)7(5)10(17,18)19/h2-4H,1H2;1-2H,3,20H2;1-3H.
What are the key properties of 5-ethenyl-1,2,3-tris(trifluoromethyl)benzene;3,4,5-tris(trifluoromethyl)benzaldehyde;[3,4,5-tris(trifluoromethyl)phenyl]methanamine?
5-ethenyl-1,2,3-tris(trifluoromethyl)benzene;3,4,5-tris(trifluoromethyl)benzaldehyde;[3,4,5-tris(trifluoromethyl)phenyl]methanamine has a molecular weight of 929.40 g/mol, XLogP of 14.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-1,2,3-tris(trifluoromethyl)benzene;3,4,5-tris(trifluoromethyl)benzaldehyde;[3,4,5-tris(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 161285326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).