4-(3,4-difluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-iodopiperidin-4-ol

C12H16F2INO — CID 130254726

IUPAC4-(3,4-difluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-iodopiperidin-4-ol
SMILESCC1C=C(F)C(F)=CC1C1(O)CCN(I)CC1
InChIInChI=1S/C12H16F2INO/c1-8-6-10(13)11(14)7-9(8)12(17)2-4-16(15)5-3-12/h6-9,17H,2-5H2,1H3
InChIKeyXAIYCYDHHZHECP-UHFFFAOYSA-N
MW355.17 g/mol
LogP3.14
Rot. Bonds1

About 4-(3,4-difluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-iodopiperidin-4-ol

4-(3,4-difluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-iodopiperidin-4-ol (PubChem CID 130254726) has the molecular formula C12H16F2INO and a molecular weight of 355.17 g/mol. Its IUPAC name is 4-(3,4-difluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-iodopiperidin-4-ol.

Molecular Properties

Compound Name4-(3,4-difluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-iodopiperidin-4-ol
PubChem CID130254726
Molecular FormulaC12H16F2INO
Molecular Weight355.17 g/mol
Exact Mass355.02
IUPAC Name4-(3,4-difluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-iodopiperidin-4-ol
SMILESCC1C=C(F)C(F)=CC1C1(O)CCN(I)CC1
InChIInChI=1S/C12H16F2INO/c1-8-6-10(13)11(14)7-9(8)12(17)2-4-16(15)5-3-12/h6-9,17H,2-5H2,1H3
InChIKeyXAIYCYDHHZHECP-UHFFFAOYSA-N
XLogP3.14
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.17
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-iodopiperidin-4-ol?
The IUPAC name of 4-(3,4-difluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-iodopiperidin-4-ol (CID 130254726) is 4-(3,4-difluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-iodopiperidin-4-ol.
What is the SMILES notation for 4-(3,4-difluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-iodopiperidin-4-ol?
The canonical SMILES for 4-(3,4-difluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-iodopiperidin-4-ol is CC1C=C(F)C(F)=CC1C1(O)CCN(I)CC1.
What is the InChIKey of 4-(3,4-difluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-iodopiperidin-4-ol?
The InChIKey is XAIYCYDHHZHECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2INO/c1-8-6-10(13)11(14)7-9(8)12(17)2-4-16(15)5-3-12/h6-9,17H,2-5H2,1H3.
What are the key properties of 4-(3,4-difluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-iodopiperidin-4-ol?
4-(3,4-difluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-iodopiperidin-4-ol has a molecular weight of 355.17 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-iodopiperidin-4-ol is sourced from PubChem (CID 130254726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).