2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanethial

C10H11F3S — CID 90892324

IUPAC2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanethial
SMILESCC(C=S)C1=CC=C(C(F)(F)F)CC1
InChIInChI=1S/C10H11F3S/c1-7(6-14)8-2-4-9(5-3-8)10(11,12)13/h2,4,6-7H,3,5H2,1H3
InChIKeyKFJZGWCKEYQRKG-UHFFFAOYSA-N
MW220.26 g/mol
LogP3.83
Rot. Bonds2

About 2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanethial

2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanethial (PubChem CID 90892324) has the molecular formula C10H11F3S and a molecular weight of 220.26 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanethial.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanethial
PubChem CID90892324
Molecular FormulaC10H11F3S
Molecular Weight220.26 g/mol
Exact Mass220.05
IUPAC Name2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanethial
SMILESCC(C=S)C1=CC=C(C(F)(F)F)CC1
InChIInChI=1S/C10H11F3S/c1-7(6-14)8-2-4-9(5-3-8)10(11,12)13/h2,4,6-7H,3,5H2,1H3
InChIKeyKFJZGWCKEYQRKG-UHFFFAOYSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanethial?
The IUPAC name of 2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanethial (CID 90892324) is 2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanethial.
What is the SMILES notation for 2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanethial?
The canonical SMILES for 2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanethial is CC(C=S)C1=CC=C(C(F)(F)F)CC1.
What is the InChIKey of 2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanethial?
The InChIKey is KFJZGWCKEYQRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3S/c1-7(6-14)8-2-4-9(5-3-8)10(11,12)13/h2,4,6-7H,3,5H2,1H3.
What are the key properties of 2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanethial?
2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanethial has a molecular weight of 220.26 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanethial is sourced from PubChem (CID 90892324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).