3-fluoro-4-(iminomethylidene)-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-imine

C13H17FN2 — CID 142522965

IUPAC3-fluoro-4-(iminomethylidene)-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-imine
SMILES[H]/N=C1\C(C(C)C)=CC(=C=N)C(F)=C1C(C)C
InChIInChI=1S/C13H17FN2/c1-7(2)10-5-9(6-15)12(14)11(8(3)4)13(10)16/h5,7-8,15-16H,1-4H3/b16-13+
InChIKeySNWKNTPIHOMKKR-DTQAZKPQSA-N
MW220.29 g/mol
LogP3.66
Rot. Bonds2

About 3-fluoro-4-(iminomethylidene)-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-imine

3-fluoro-4-(iminomethylidene)-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-imine (PubChem CID 142522965) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is 3-fluoro-4-(iminomethylidene)-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-imine.

Molecular Properties

Compound Name3-fluoro-4-(iminomethylidene)-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-imine
PubChem CID142522965
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC Name3-fluoro-4-(iminomethylidene)-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-imine
SMILES[H]/N=C1\C(C(C)C)=CC(=C=N)C(F)=C1C(C)C
InChIInChI=1S/C13H17FN2/c1-7(2)10-5-9(6-15)12(14)11(8(3)4)13(10)16/h5,7-8,15-16H,1-4H3/b16-13+
InChIKeySNWKNTPIHOMKKR-DTQAZKPQSA-N
XLogP3.66
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Fluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine
CID 138705960
[2-Fluoro-4-imino-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]methylideneazanide
CID 142522964
(6Z)-10-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)undeca-1,6-dien-5-imine
CID 153399956
(6Z,8Z)-10-ethyl-2-fluoro-4,6-dimethyl-10,10a-dihydro-1H-benzo[8]annulen-5-imine
CID 142313968
(6Z,8Z)-10-ethylidene-2-fluoro-4,6-dimethyl-1,10a-dihydrobenzo[8]annulen-5-imine
CID 144323904
(6Z,8Z)-2,4-difluoro-6-methyl-10-propylidene-1,10a-dihydrobenzo[8]annulen-5-imine
CID 144782000
(6Z,8Z)-4-fluoro-2,6-dimethyl-10-propylidene-1,10a-dihydrobenzo[8]annulen-5-imine
CID 144913873
3-[6-Fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]penta-3,4-dien-2-imine
CID 153654563
1-(2,5-Dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine
CID 88907679
(3E)-4-ethenyl-2-imino-8-methyldeca-3,9-dien-3-amine
CID 126593771
butane;(6Z,8Z)-10-ethyl-2-fluoro-4,6-dimethyl-10,10a-dihydro-1H-benzo[8]annulen-5-imine
CID 142313967
butane;(6Z,8Z)-10-ethylidene-2,4-difluoro-6-methyl-1,10a-dihydrobenzo[8]annulen-5-imine
CID 142347279

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(iminomethylidene)-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-imine?
The IUPAC name of 3-fluoro-4-(iminomethylidene)-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-imine (CID 142522965) is 3-fluoro-4-(iminomethylidene)-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-imine.
What is the SMILES notation for 3-fluoro-4-(iminomethylidene)-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-imine?
The canonical SMILES for 3-fluoro-4-(iminomethylidene)-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-imine is [H]/N=C1\C(C(C)C)=CC(=C=N)C(F)=C1C(C)C.
What is the InChIKey of 3-fluoro-4-(iminomethylidene)-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-imine?
The InChIKey is SNWKNTPIHOMKKR-DTQAZKPQSA-N. The full InChI is InChI=1S/C13H17FN2/c1-7(2)10-5-9(6-15)12(14)11(8(3)4)13(10)16/h5,7-8,15-16H,1-4H3/b16-13+.
What are the key properties of 3-fluoro-4-(iminomethylidene)-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-imine?
3-fluoro-4-(iminomethylidene)-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-imine has a molecular weight of 220.29 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(iminomethylidene)-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-imine is sourced from PubChem (CID 142522965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).