2-fluoro-4,4-dimethylcyclohepta-2,6-dien-1-imine

C9H12FN — CID 123673350

IUPAC2-fluoro-4,4-dimethylcyclohepta-2,6-dien-1-imine
SMILES[H]/N=C1\C=CCC(C)(C)C=C1F
InChIInChI=1S/C9H12FN/c1-9(2)5-3-4-8(11)7(10)6-9/h3-4,6,11H,5H2,1-2H3/b11-8+
InChIKeyPKXHFNMDTUCOCP-DHZHZOJOSA-N
MW153.20 g/mol
LogP2.85
Rot. Bonds

About 2-fluoro-4,4-dimethylcyclohepta-2,6-dien-1-imine

2-fluoro-4,4-dimethylcyclohepta-2,6-dien-1-imine (PubChem CID 123673350) has the molecular formula C9H12FN and a molecular weight of 153.20 g/mol. Its IUPAC name is 2-fluoro-4,4-dimethylcyclohepta-2,6-dien-1-imine.

Molecular Properties

Compound Name2-fluoro-4,4-dimethylcyclohepta-2,6-dien-1-imine
PubChem CID123673350
Molecular FormulaC9H12FN
Molecular Weight153.20 g/mol
Exact Mass153.10
IUPAC Name2-fluoro-4,4-dimethylcyclohepta-2,6-dien-1-imine
SMILES[H]/N=C1\C=CCC(C)(C)C=C1F
InChIInChI=1S/C9H12FN/c1-9(2)5-3-4-8(11)7(10)6-9/h3-4,6,11H,5H2,1-2H3/b11-8+
InChIKeyPKXHFNMDTUCOCP-DHZHZOJOSA-N
XLogP2.85
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Fluorocyclohepta-2,6-dien-1-imine
CID 123197524
2-Fluoro-5-methylcyclohepta-2,6-dien-1-imine
CID 123756912
(Z)-1,1,1-trifluoro-5-methylhept-3-en-2-imine
CID 163963041
2,5,5-Trimethylcyclohepta-2,6-dien-1-imine
CID 90693160
6,7,7-Trimethylcyclohepta-2,5-dien-1-imine
CID 90847674
4,4-Dimethylcyclohepta-2,6-dien-1-imine
CID 91362255
(Z)-2,2-dimethylhex-4-en-3-imine
CID 123173304
(Z)-5-methylhept-3-en-2-imine
CID 123214394
2,4,4-Trimethylcyclohepta-2,6-dien-1-imine
CID 123316029
4-Methylcyclohepta-2,6-dien-1-imine
CID 123434300
(E)-(4,4-dimethylcyclohepta-2,6-dien-1-ylidene)hydrazine
CID 123493409
(Z)-(4,4-dimethylcyclohepta-2,6-dien-1-ylidene)hydrazine
CID 123805728

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4,4-dimethylcyclohepta-2,6-dien-1-imine?
The IUPAC name of 2-fluoro-4,4-dimethylcyclohepta-2,6-dien-1-imine (CID 123673350) is 2-fluoro-4,4-dimethylcyclohepta-2,6-dien-1-imine.
What is the SMILES notation for 2-fluoro-4,4-dimethylcyclohepta-2,6-dien-1-imine?
The canonical SMILES for 2-fluoro-4,4-dimethylcyclohepta-2,6-dien-1-imine is [H]/N=C1\C=CCC(C)(C)C=C1F.
What is the InChIKey of 2-fluoro-4,4-dimethylcyclohepta-2,6-dien-1-imine?
The InChIKey is PKXHFNMDTUCOCP-DHZHZOJOSA-N. The full InChI is InChI=1S/C9H12FN/c1-9(2)5-3-4-8(11)7(10)6-9/h3-4,6,11H,5H2,1-2H3/b11-8+.
What are the key properties of 2-fluoro-4,4-dimethylcyclohepta-2,6-dien-1-imine?
2-fluoro-4,4-dimethylcyclohepta-2,6-dien-1-imine has a molecular weight of 153.20 g/mol, XLogP of 2.85, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4,4-dimethylcyclohepta-2,6-dien-1-imine is sourced from PubChem (CID 123673350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).