2,5,6-trichloro-1-[(4R,6S)-6-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indole-3-carbaldehyde

C17H15Cl3FNO4 — CID 88544557

IUPAC2,5,6-trichloro-1-[(4R,6S)-6-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indole-3-carbaldehyde
SMILESCC1(C)OC2C(O1)[C@@H](CF)O[C@H]2n1c(Cl)c(C=O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C17H15Cl3FNO4/c1-17(2)25-13-12(5-21)24-16(14(13)26-17)22-11-4-10(19)9(18)3-7(11)8(6-23)15(22)20/h3-4,6,12-14,16H,5H2,1-2H3/t12-,13?,14?,16-/m1/s1
InChIKeySCGAVYKABBMLPK-UWLZSVRSSA-N
MW422.67 g/mol
LogP4.80
Rot. Bonds3

About 2,5,6-trichloro-1-[(4R,6S)-6-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indole-3-carbaldehyde

2,5,6-trichloro-1-[(4R,6S)-6-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indole-3-carbaldehyde (PubChem CID 88544557) has the molecular formula C17H15Cl3FNO4 and a molecular weight of 422.67 g/mol. Its IUPAC name is 2,5,6-trichloro-1-[(4R,6S)-6-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indole-3-carbaldehyde.

Molecular Properties

Compound Name2,5,6-trichloro-1-[(4R,6S)-6-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indole-3-carbaldehyde
PubChem CID88544557
Molecular FormulaC17H15Cl3FNO4
Molecular Weight422.67 g/mol
Exact Mass421.01
IUPAC Name2,5,6-trichloro-1-[(4R,6S)-6-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indole-3-carbaldehyde
SMILESCC1(C)OC2C(O1)[C@@H](CF)O[C@H]2n1c(Cl)c(C=O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C17H15Cl3FNO4/c1-17(2)25-13-12(5-21)24-16(14(13)26-17)22-11-4-10(19)9(18)3-7(11)8(6-23)15(22)20/h3-4,6,12-14,16H,5H2,1-2H3/t12-,13?,14?,16-/m1/s1
InChIKeySCGAVYKABBMLPK-UWLZSVRSSA-N
XLogP4.80
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.67
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,5,6-trichloro-1-[(4R,6S)-6-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indole-3-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5,6-trichloro-1-[(4R,6S)-6-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indole-3-carbaldehyde?
The IUPAC name of 2,5,6-trichloro-1-[(4R,6S)-6-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indole-3-carbaldehyde (CID 88544557) is 2,5,6-trichloro-1-[(4R,6S)-6-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indole-3-carbaldehyde.
What is the SMILES notation for 2,5,6-trichloro-1-[(4R,6S)-6-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indole-3-carbaldehyde?
The canonical SMILES for 2,5,6-trichloro-1-[(4R,6S)-6-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indole-3-carbaldehyde is CC1(C)OC2C(O1)[C@@H](CF)O[C@H]2n1c(Cl)c(C=O)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of 2,5,6-trichloro-1-[(4R,6S)-6-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indole-3-carbaldehyde?
The InChIKey is SCGAVYKABBMLPK-UWLZSVRSSA-N. The full InChI is InChI=1S/C17H15Cl3FNO4/c1-17(2)25-13-12(5-21)24-16(14(13)26-17)22-11-4-10(19)9(18)3-7(11)8(6-23)15(22)20/h3-4,6,12-14,16H,5H2,1-2H3/t12-,13?,14?,16-/m1/s1.
What are the key properties of 2,5,6-trichloro-1-[(4R,6S)-6-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indole-3-carbaldehyde?
2,5,6-trichloro-1-[(4R,6S)-6-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indole-3-carbaldehyde has a molecular weight of 422.67 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trichloro-1-[(4R,6S)-6-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indole-3-carbaldehyde is sourced from PubChem (CID 88544557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).