[4-(2,2-difluoroethoxy)-2-(iodomethyl)cyclohexa-1,5-dien-1-yl]methanamine

C10H14F2INO — CID 87688740

IUPAC[4-(2,2-difluoroethoxy)-2-(iodomethyl)cyclohexa-1,5-dien-1-yl]methanamine
SMILESNCC1=C(CI)CC(OCC(F)F)C=C1
InChIInChI=1S/C10H14F2INO/c11-10(12)6-15-9-2-1-7(5-14)8(3-9)4-13/h1-2,9-10H,3-6,14H2
InChIKeyJJEVAUAZYOOHOV-UHFFFAOYSA-N
MW329.13 g/mol
LogP2.29
Rot. Bonds5

About [4-(2,2-difluoroethoxy)-2-(iodomethyl)cyclohexa-1,5-dien-1-yl]methanamine

[4-(2,2-difluoroethoxy)-2-(iodomethyl)cyclohexa-1,5-dien-1-yl]methanamine (PubChem CID 87688740) has the molecular formula C10H14F2INO and a molecular weight of 329.13 g/mol. Its IUPAC name is [4-(2,2-difluoroethoxy)-2-(iodomethyl)cyclohexa-1,5-dien-1-yl]methanamine.

Molecular Properties

Compound Name[4-(2,2-difluoroethoxy)-2-(iodomethyl)cyclohexa-1,5-dien-1-yl]methanamine
PubChem CID87688740
Molecular FormulaC10H14F2INO
Molecular Weight329.13 g/mol
Exact Mass329.01
IUPAC Name[4-(2,2-difluoroethoxy)-2-(iodomethyl)cyclohexa-1,5-dien-1-yl]methanamine
SMILESNCC1=C(CI)CC(OCC(F)F)C=C1
InChIInChI=1S/C10H14F2INO/c11-10(12)6-15-9-2-1-7(5-14)8(3-9)4-13/h1-2,9-10H,3-6,14H2
InChIKeyJJEVAUAZYOOHOV-UHFFFAOYSA-N
XLogP2.29
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.13
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2-difluoroethoxy)-2-(iodomethyl)cyclohexa-1,5-dien-1-yl]methanamine?
The IUPAC name of [4-(2,2-difluoroethoxy)-2-(iodomethyl)cyclohexa-1,5-dien-1-yl]methanamine (CID 87688740) is [4-(2,2-difluoroethoxy)-2-(iodomethyl)cyclohexa-1,5-dien-1-yl]methanamine.
What is the SMILES notation for [4-(2,2-difluoroethoxy)-2-(iodomethyl)cyclohexa-1,5-dien-1-yl]methanamine?
The canonical SMILES for [4-(2,2-difluoroethoxy)-2-(iodomethyl)cyclohexa-1,5-dien-1-yl]methanamine is NCC1=C(CI)CC(OCC(F)F)C=C1.
What is the InChIKey of [4-(2,2-difluoroethoxy)-2-(iodomethyl)cyclohexa-1,5-dien-1-yl]methanamine?
The InChIKey is JJEVAUAZYOOHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2INO/c11-10(12)6-15-9-2-1-7(5-14)8(3-9)4-13/h1-2,9-10H,3-6,14H2.
What are the key properties of [4-(2,2-difluoroethoxy)-2-(iodomethyl)cyclohexa-1,5-dien-1-yl]methanamine?
[4-(2,2-difluoroethoxy)-2-(iodomethyl)cyclohexa-1,5-dien-1-yl]methanamine has a molecular weight of 329.13 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-difluoroethoxy)-2-(iodomethyl)cyclohexa-1,5-dien-1-yl]methanamine is sourced from PubChem (CID 87688740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).