(3E)-N,N-dimethyl-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propan-1-amine;hydrochloride

C19H19ClF3NS — CID 6444353

IUPAC(3E)-N,N-dimethyl-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propan-1-amine;hydrochloride
SMILESCN(C)CC/C=C1\c2ccccc2Sc2ccc(C(F)(F)F)cc21.Cl
InChIInChI=1S/C19H18F3NS.ClH/c1-23(2)11-5-7-14-15-6-3-4-8-17(15)24-18-10-9-13(12-16(14)18)19(20,21)22;/h3-4,6-10,12H,5,11H2,1-2H3;1H/b14-7+;
InChIKeyKAKFVUQHGXFCIM-FJUODKGNSA-N
MW385.88 g/mol
LogP5.98
Rot. Bonds3

About (3E)-N,N-dimethyl-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propan-1-amine;hydrochloride

(3E)-N,N-dimethyl-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propan-1-amine;hydrochloride (PubChem CID 6444353) has the molecular formula C19H19ClF3NS and a molecular weight of 385.88 g/mol. Its IUPAC name is (3E)-N,N-dimethyl-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name(3E)-N,N-dimethyl-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propan-1-amine;hydrochloride
PubChem CID6444353
Molecular FormulaC19H19ClF3NS
Molecular Weight385.88 g/mol
Exact Mass385.09
IUPAC Name(3E)-N,N-dimethyl-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propan-1-amine;hydrochloride
SMILESCN(C)CC/C=C1\c2ccccc2Sc2ccc(C(F)(F)F)cc21.Cl
InChIInChI=1S/C19H18F3NS.ClH/c1-23(2)11-5-7-14-15-6-3-4-8-17(15)24-18-10-9-13(12-16(14)18)19(20,21)22;/h3-4,6-10,12H,5,11H2,1-2H3;1H/b14-7+;
InChIKeyKAKFVUQHGXFCIM-FJUODKGNSA-N
XLogP5.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.88
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-N,N-dimethyl-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propan-1-amine;hydrochloride?
The IUPAC name of (3E)-N,N-dimethyl-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propan-1-amine;hydrochloride (CID 6444353) is (3E)-N,N-dimethyl-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propan-1-amine;hydrochloride.
What is the SMILES notation for (3E)-N,N-dimethyl-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propan-1-amine;hydrochloride?
The canonical SMILES for (3E)-N,N-dimethyl-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propan-1-amine;hydrochloride is CN(C)CC/C=C1\c2ccccc2Sc2ccc(C(F)(F)F)cc21.Cl.
What is the InChIKey of (3E)-N,N-dimethyl-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propan-1-amine;hydrochloride?
The InChIKey is KAKFVUQHGXFCIM-FJUODKGNSA-N. The full InChI is InChI=1S/C19H18F3NS.ClH/c1-23(2)11-5-7-14-15-6-3-4-8-17(15)24-18-10-9-13(12-16(14)18)19(20,21)22;/h3-4,6-10,12H,5,11H2,1-2H3;1H/b14-7+;.
What are the key properties of (3E)-N,N-dimethyl-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propan-1-amine;hydrochloride?
(3E)-N,N-dimethyl-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propan-1-amine;hydrochloride has a molecular weight of 385.88 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N,N-dimethyl-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propan-1-amine;hydrochloride is sourced from PubChem (CID 6444353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).