6-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde

C15H12F3NOS — CID 174911572

IUPAC6-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde
SMILESNCc1cc(C(F)(F)F)ccc1C1C(=S)C=CC=C1C=O
InChIInChI=1S/C15H12F3NOS/c16-15(17,18)11-4-5-12(10(6-11)7-19)14-9(8-20)2-1-3-13(14)21/h1-6,8,14H,7,19H2
InChIKeyVJHLDUFJUVTVNT-UHFFFAOYSA-N
MW311.33 g/mol
LogP3.31
Rot. Bonds3

About 6-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde

6-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 174911572) has the molecular formula C15H12F3NOS and a molecular weight of 311.33 g/mol. Its IUPAC name is 6-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde
PubChem CID174911572
Molecular FormulaC15H12F3NOS
Molecular Weight311.33 g/mol
Exact Mass311.06
IUPAC Name6-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde
SMILESNCc1cc(C(F)(F)F)ccc1C1C(=S)C=CC=C1C=O
InChIInChI=1S/C15H12F3NOS/c16-15(17,18)11-4-5-12(10(6-11)7-19)14-9(8-20)2-1-3-13(14)21/h1-6,8,14H,7,19H2
InChIKeyVJHLDUFJUVTVNT-UHFFFAOYSA-N
XLogP3.31
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one
CID 58247990
3-[4-Formyl-2-(trifluoromethyl)phenyl]benzamide
CID 58276293
4'-Formyl-3'-(trifluoromethyl)-1,1'-biphenyl-3-carboxamide
CID 58276430
3,5-Bis(trifluoromethyl)benzaldehyde;[2-(trifluoromethyl)phenyl]methanamine
CID 88204091
4-(Aminomethyl)-3,5-bis(trifluoromethyl)benzaldehyde
CID 119012052
2-[4-(Aminomethyl)-3-fluorophenyl]benzaldehyde
CID 149942373
2-[4-(Aminomethyl)-2-fluorophenyl]benzaldehyde
CID 150238948
5-Ethenyl-1,2,3-tris(trifluoromethyl)benzene;3,4,5-tris(trifluoromethyl)benzaldehyde;[3,4,5-tris(trifluoromethyl)phenyl]methanamine
CID 161285326
4-(Aminomethyl)-2-(trifluoromethyl)benzamide
CID 169713650
4-Cyclohex-2-en-1-yl-3-(trifluoromethyl)benzamide
CID 174599516
2-(4-Formylcyclohexyl)-5-(trifluoromethyl)benzamide
CID 174619984
6-[2-(Aminomethyl)-6-fluorophenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde
CID 174910927

Frequently Asked Questions

What is the IUPAC name of 6-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 6-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde (CID 174911572) is 6-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 6-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 6-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde is NCc1cc(C(F)(F)F)ccc1C1C(=S)C=CC=C1C=O.
What is the InChIKey of 6-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is VJHLDUFJUVTVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NOS/c16-15(17,18)11-4-5-12(10(6-11)7-19)14-9(8-20)2-1-3-13(14)21/h1-6,8,14H,7,19H2.
What are the key properties of 6-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde?
6-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 311.33 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 174911572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).