1-[(1S)-cyclohexa-2,4-dien-1-yl]-3-fluoroazetidine

C9H12FN — CID 124639730

IUPAC1-[(1S)-cyclohexa-2,4-dien-1-yl]-3-fluoroazetidine
SMILESFC1CN([C@@H]2C=CC=CC2)C1
InChIInChI=1S/C9H12FN/c10-8-6-11(7-8)9-4-2-1-3-5-9/h1-4,8-9H,5-7H2/t9-/m1/s1
InChIKeyPOANIGXAZRBQAE-SECBINFHSA-N
MW153.20 g/mol
LogP1.52
Rot. Bonds1

About 1-[(1S)-cyclohexa-2,4-dien-1-yl]-3-fluoroazetidine

1-[(1S)-cyclohexa-2,4-dien-1-yl]-3-fluoroazetidine (PubChem CID 124639730) has the molecular formula C9H12FN and a molecular weight of 153.20 g/mol. Its IUPAC name is 1-[(1S)-cyclohexa-2,4-dien-1-yl]-3-fluoroazetidine.

Molecular Properties

Compound Name1-[(1S)-cyclohexa-2,4-dien-1-yl]-3-fluoroazetidine
PubChem CID124639730
Molecular FormulaC9H12FN
Molecular Weight153.20 g/mol
Exact Mass153.10
IUPAC Name1-[(1S)-cyclohexa-2,4-dien-1-yl]-3-fluoroazetidine
SMILESFC1CN([C@@H]2C=CC=CC2)C1
InChIInChI=1S/C9H12FN/c10-8-6-11(7-8)9-4-2-1-3-5-9/h1-4,8-9H,5-7H2/t9-/m1/s1
InChIKeyPOANIGXAZRBQAE-SECBINFHSA-N
XLogP1.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-fluoro-N-methyl-N-propylcyclohexa-2,4-dien-1-amine
CID 22637871
1-(3-Fluorocyclohexa-2,4-dien-1-yl)-2,3,6,7-tetrahydroazepine
CID 118946207
2-(3-Fluorocyclohexa-1,5-dien-1-yl)-1-methylazetidine
CID 134386446
1-[(1R)-cyclohexa-2,4-dien-1-yl]-3-fluoroazetidine
CID 124639729
N-ethyl-N-methylcyclohexa-2,4-dien-1-amine
CID 89354848
1-Cyclohexa-2,4-dien-1-ylazetidine
CID 141359473
1-Cyclohexa-1,5-dien-1-ylazetidine
CID 148413879
N,N-bis(prop-2-enyl)cyclohexa-2,4-dien-1-amine
CID 173274776

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-cyclohexa-2,4-dien-1-yl]-3-fluoroazetidine?
The IUPAC name of 1-[(1S)-cyclohexa-2,4-dien-1-yl]-3-fluoroazetidine (CID 124639730) is 1-[(1S)-cyclohexa-2,4-dien-1-yl]-3-fluoroazetidine.
What is the SMILES notation for 1-[(1S)-cyclohexa-2,4-dien-1-yl]-3-fluoroazetidine?
The canonical SMILES for 1-[(1S)-cyclohexa-2,4-dien-1-yl]-3-fluoroazetidine is FC1CN([C@@H]2C=CC=CC2)C1.
What is the InChIKey of 1-[(1S)-cyclohexa-2,4-dien-1-yl]-3-fluoroazetidine?
The InChIKey is POANIGXAZRBQAE-SECBINFHSA-N. The full InChI is InChI=1S/C9H12FN/c10-8-6-11(7-8)9-4-2-1-3-5-9/h1-4,8-9H,5-7H2/t9-/m1/s1.
What are the key properties of 1-[(1S)-cyclohexa-2,4-dien-1-yl]-3-fluoroazetidine?
1-[(1S)-cyclohexa-2,4-dien-1-yl]-3-fluoroazetidine has a molecular weight of 153.20 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-cyclohexa-2,4-dien-1-yl]-3-fluoroazetidine is sourced from PubChem (CID 124639730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).