N-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]iminoprop-1-enyl]-3,5-bis(trifluoromethyl)aniline;hydrochloride

C19H11ClF12N2 — CID 121233411

IUPACN-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]iminoprop-1-enyl]-3,5-bis(trifluoromethyl)aniline;hydrochloride
SMILESCl.FC(F)(F)c1cc(/N=C/C=C/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H10F12N2.ClH/c20-16(21,22)10-4-11(17(23,24)25)7-14(6-10)32-2-1-3-33-15-8-12(18(26,27)28)5-13(9-15)19(29,30)31;/h1-9,32H;1H/b2-1+,33-3+;
InChIKeyPDBVNWKRHZNLII-GTZPYKGXSA-N
MW530.74 g/mol
LogP8.51
Rot. Bonds4

About N-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]iminoprop-1-enyl]-3,5-bis(trifluoromethyl)aniline;hydrochloride

N-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]iminoprop-1-enyl]-3,5-bis(trifluoromethyl)aniline;hydrochloride (PubChem CID 121233411) has the molecular formula C19H11ClF12N2 and a molecular weight of 530.74 g/mol. Its IUPAC name is N-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]iminoprop-1-enyl]-3,5-bis(trifluoromethyl)aniline;hydrochloride.

Molecular Properties

Compound NameN-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]iminoprop-1-enyl]-3,5-bis(trifluoromethyl)aniline;hydrochloride
PubChem CID121233411
Molecular FormulaC19H11ClF12N2
Molecular Weight530.74 g/mol
Exact Mass530.04
IUPAC NameN-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]iminoprop-1-enyl]-3,5-bis(trifluoromethyl)aniline;hydrochloride
SMILESCl.FC(F)(F)c1cc(/N=C/C=C/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H10F12N2.ClH/c20-16(21,22)10-4-11(17(23,24)25)7-14(6-10)32-2-1-3-33-15-8-12(18(26,27)28)5-13(9-15)19(29,30)31;/h1-9,32H;1H/b2-1+,33-3+;
InChIKeyPDBVNWKRHZNLII-GTZPYKGXSA-N
XLogP8.51
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.74
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]iminoprop-1-enyl]-3,5-bis(trifluoromethyl)aniline;hydrochloride?
The IUPAC name of N-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]iminoprop-1-enyl]-3,5-bis(trifluoromethyl)aniline;hydrochloride (CID 121233411) is N-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]iminoprop-1-enyl]-3,5-bis(trifluoromethyl)aniline;hydrochloride.
What is the SMILES notation for N-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]iminoprop-1-enyl]-3,5-bis(trifluoromethyl)aniline;hydrochloride?
The canonical SMILES for N-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]iminoprop-1-enyl]-3,5-bis(trifluoromethyl)aniline;hydrochloride is Cl.FC(F)(F)c1cc(/N=C/C=C/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]iminoprop-1-enyl]-3,5-bis(trifluoromethyl)aniline;hydrochloride?
The InChIKey is PDBVNWKRHZNLII-GTZPYKGXSA-N. The full InChI is InChI=1S/C19H10F12N2.ClH/c20-16(21,22)10-4-11(17(23,24)25)7-14(6-10)32-2-1-3-33-15-8-12(18(26,27)28)5-13(9-15)19(29,30)31;/h1-9,32H;1H/b2-1+,33-3+;.
What are the key properties of N-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]iminoprop-1-enyl]-3,5-bis(trifluoromethyl)aniline;hydrochloride?
N-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]iminoprop-1-enyl]-3,5-bis(trifluoromethyl)aniline;hydrochloride has a molecular weight of 530.74 g/mol, XLogP of 8.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]iminoprop-1-enyl]-3,5-bis(trifluoromethyl)aniline;hydrochloride is sourced from PubChem (CID 121233411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).