(1S)-2-[(2Z,4E)-4-fluoro-6-methylhepta-2,4,6-trienoxy]-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde

C16H16F4O2 — CID 155417065

IUPAC(1S)-2-[(2Z,4E)-4-fluoro-6-methylhepta-2,4,6-trienoxy]-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde
SMILESC=C(C)/C=C(F)\C=C/COC1=CC(C(F)(F)F)=CC[C@@H]1C=O
InChIInChI=1S/C16H16F4O2/c1-11(2)8-14(17)4-3-7-22-15-9-13(16(18,19)20)6-5-12(15)10-21/h3-4,6,8-10,12H,1,5,7H2,2H3/b4-3-,14-8+/t12-/m1/s1
InChIKeyRAVRZHREJUOPNZ-NHPCZMDCSA-N
MW316.29 g/mol
LogP4.58
Rot. Bonds6

About (1S)-2-[(2Z,4E)-4-fluoro-6-methylhepta-2,4,6-trienoxy]-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde

(1S)-2-[(2Z,4E)-4-fluoro-6-methylhepta-2,4,6-trienoxy]-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 155417065) has the molecular formula C16H16F4O2 and a molecular weight of 316.29 g/mol. Its IUPAC name is (1S)-2-[(2Z,4E)-4-fluoro-6-methylhepta-2,4,6-trienoxy]-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name(1S)-2-[(2Z,4E)-4-fluoro-6-methylhepta-2,4,6-trienoxy]-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde
PubChem CID155417065
Molecular FormulaC16H16F4O2
Molecular Weight316.29 g/mol
Exact Mass316.11
IUPAC Name(1S)-2-[(2Z,4E)-4-fluoro-6-methylhepta-2,4,6-trienoxy]-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde
SMILESC=C(C)/C=C(F)\C=C/COC1=CC(C(F)(F)F)=CC[C@@H]1C=O
InChIInChI=1S/C16H16F4O2/c1-11(2)8-14(17)4-3-7-22-15-9-13(16(18,19)20)6-5-12(15)10-21/h3-4,6,8-10,12H,1,5,7H2,2H3/b4-3-,14-8+/t12-/m1/s1
InChIKeyRAVRZHREJUOPNZ-NHPCZMDCSA-N
XLogP4.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(2Z,4E)-4-fluoro-6-methylhepta-2,4,6-trienoxy]-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of (1S)-2-[(2Z,4E)-4-fluoro-6-methylhepta-2,4,6-trienoxy]-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde (CID 155417065) is (1S)-2-[(2Z,4E)-4-fluoro-6-methylhepta-2,4,6-trienoxy]-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for (1S)-2-[(2Z,4E)-4-fluoro-6-methylhepta-2,4,6-trienoxy]-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for (1S)-2-[(2Z,4E)-4-fluoro-6-methylhepta-2,4,6-trienoxy]-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde is C=C(C)/C=C(F)\C=C/COC1=CC(C(F)(F)F)=CC[C@@H]1C=O.
What is the InChIKey of (1S)-2-[(2Z,4E)-4-fluoro-6-methylhepta-2,4,6-trienoxy]-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is RAVRZHREJUOPNZ-NHPCZMDCSA-N. The full InChI is InChI=1S/C16H16F4O2/c1-11(2)8-14(17)4-3-7-22-15-9-13(16(18,19)20)6-5-12(15)10-21/h3-4,6,8-10,12H,1,5,7H2,2H3/b4-3-,14-8+/t12-/m1/s1.
What are the key properties of (1S)-2-[(2Z,4E)-4-fluoro-6-methylhepta-2,4,6-trienoxy]-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde?
(1S)-2-[(2Z,4E)-4-fluoro-6-methylhepta-2,4,6-trienoxy]-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 316.29 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(2Z,4E)-4-fluoro-6-methylhepta-2,4,6-trienoxy]-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 155417065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).