(2S)-2-(4-fluorocyclohexa-1,5-dien-1-yl)cyclopropan-1-imine

C9H10FN — CID 163487206

IUPAC(2S)-2-(4-fluorocyclohexa-1,5-dien-1-yl)cyclopropan-1-imine
SMILES[H]/N=C1\C[C@H]1C1=CCC(F)C=C1
InChIInChI=1S/C9H10FN/c10-7-3-1-6(2-4-7)8-5-9(8)11/h1-3,7-8,11H,4-5H2/b11-9+/t7?,8-/m0/s1
InChIKeyCJOKYDBMTKBDBW-UHFGSYKHSA-N
MW151.18 g/mol
LogP2.25
Rot. Bonds1

About (2S)-2-(4-fluorocyclohexa-1,5-dien-1-yl)cyclopropan-1-imine

(2S)-2-(4-fluorocyclohexa-1,5-dien-1-yl)cyclopropan-1-imine (PubChem CID 163487206) has the molecular formula C9H10FN and a molecular weight of 151.18 g/mol. Its IUPAC name is (2S)-2-(4-fluorocyclohexa-1,5-dien-1-yl)cyclopropan-1-imine.

Molecular Properties

Compound Name(2S)-2-(4-fluorocyclohexa-1,5-dien-1-yl)cyclopropan-1-imine
PubChem CID163487206
Molecular FormulaC9H10FN
Molecular Weight151.18 g/mol
Exact Mass151.08
IUPAC Name(2S)-2-(4-fluorocyclohexa-1,5-dien-1-yl)cyclopropan-1-imine
SMILES[H]/N=C1\C[C@H]1C1=CCC(F)C=C1
InChIInChI=1S/C9H10FN/c10-7-3-1-6(2-4-7)8-5-9(8)11/h1-3,7-8,11H,4-5H2/b11-9+/t7?,8-/m0/s1
InChIKeyCJOKYDBMTKBDBW-UHFGSYKHSA-N
XLogP2.25
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.18
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorocyclohexa-1,5-dien-1-yl)cyclopropan-1-imine?
The IUPAC name of (2S)-2-(4-fluorocyclohexa-1,5-dien-1-yl)cyclopropan-1-imine (CID 163487206) is (2S)-2-(4-fluorocyclohexa-1,5-dien-1-yl)cyclopropan-1-imine.
What is the SMILES notation for (2S)-2-(4-fluorocyclohexa-1,5-dien-1-yl)cyclopropan-1-imine?
The canonical SMILES for (2S)-2-(4-fluorocyclohexa-1,5-dien-1-yl)cyclopropan-1-imine is [H]/N=C1\C[C@H]1C1=CCC(F)C=C1.
What is the InChIKey of (2S)-2-(4-fluorocyclohexa-1,5-dien-1-yl)cyclopropan-1-imine?
The InChIKey is CJOKYDBMTKBDBW-UHFGSYKHSA-N. The full InChI is InChI=1S/C9H10FN/c10-7-3-1-6(2-4-7)8-5-9(8)11/h1-3,7-8,11H,4-5H2/b11-9+/t7?,8-/m0/s1.
What are the key properties of (2S)-2-(4-fluorocyclohexa-1,5-dien-1-yl)cyclopropan-1-imine?
(2S)-2-(4-fluorocyclohexa-1,5-dien-1-yl)cyclopropan-1-imine has a molecular weight of 151.18 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorocyclohexa-1,5-dien-1-yl)cyclopropan-1-imine is sourced from PubChem (CID 163487206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).