(1E,5Z)-N-(2-fluoroethyl)-4-imino-N-methylcycloocta-1,5,7-trien-1-amine

C11H15FN2 — CID 123885013

IUPAC(1E,5Z)-N-(2-fluoroethyl)-4-imino-N-methylcycloocta-1,5,7-trien-1-amine
SMILES[H]/N=C1/C=C\C=C/C(N(C)CCF)=C\C1
InChIInChI=1S/C11H15FN2/c1-14(9-8-12)11-5-3-2-4-10(13)6-7-11/h2-5,7,13H,6,8-9H2,1H3/b4-2-,5-3?,11-7+,13-10-
InChIKeyPAPWFRWHQHLXAG-NNIZZVAGSA-N
MW194.25 g/mol
LogP2.31
Rot. Bonds3

About (1E,5Z)-N-(2-fluoroethyl)-4-imino-N-methylcycloocta-1,5,7-trien-1-amine

(1E,5Z)-N-(2-fluoroethyl)-4-imino-N-methylcycloocta-1,5,7-trien-1-amine (PubChem CID 123885013) has the molecular formula C11H15FN2 and a molecular weight of 194.25 g/mol. Its IUPAC name is (1E,5Z)-N-(2-fluoroethyl)-4-imino-N-methylcycloocta-1,5,7-trien-1-amine.

Molecular Properties

Compound Name(1E,5Z)-N-(2-fluoroethyl)-4-imino-N-methylcycloocta-1,5,7-trien-1-amine
PubChem CID123885013
Molecular FormulaC11H15FN2
Molecular Weight194.25 g/mol
Exact Mass194.12
IUPAC Name(1E,5Z)-N-(2-fluoroethyl)-4-imino-N-methylcycloocta-1,5,7-trien-1-amine
SMILES[H]/N=C1/C=C\C=C/C(N(C)CCF)=C\C1
InChIInChI=1S/C11H15FN2/c1-14(9-8-12)11-5-3-2-4-10(13)6-7-11/h2-5,7,13H,6,8-9H2,1H3/b4-2-,5-3?,11-7+,13-10-
InChIKeyPAPWFRWHQHLXAG-NNIZZVAGSA-N
XLogP2.31
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-imino-N,N-dimethylcyclohexa-1,5-dien-1-amine
CID 19389506
(3Z)-5-imino-N-methyl-N-propan-2-ylhexa-1,3-dien-2-amine
CID 123420725
(3Z)-5-imino-N,N-dimethylhexa-1,3-dien-2-amine
CID 123460988
(3E)-N,N-diethyl-5-iminohexa-1,3-dien-3-amine
CID 170066353
3-imino-N,N-dimethylcyclohexa-1,5-dien-1-amine
CID 136918426

Frequently Asked Questions

What is the IUPAC name of (1E,5Z)-N-(2-fluoroethyl)-4-imino-N-methylcycloocta-1,5,7-trien-1-amine?
The IUPAC name of (1E,5Z)-N-(2-fluoroethyl)-4-imino-N-methylcycloocta-1,5,7-trien-1-amine (CID 123885013) is (1E,5Z)-N-(2-fluoroethyl)-4-imino-N-methylcycloocta-1,5,7-trien-1-amine.
What is the SMILES notation for (1E,5Z)-N-(2-fluoroethyl)-4-imino-N-methylcycloocta-1,5,7-trien-1-amine?
The canonical SMILES for (1E,5Z)-N-(2-fluoroethyl)-4-imino-N-methylcycloocta-1,5,7-trien-1-amine is [H]/N=C1/C=C\C=C/C(N(C)CCF)=C\C1.
What is the InChIKey of (1E,5Z)-N-(2-fluoroethyl)-4-imino-N-methylcycloocta-1,5,7-trien-1-amine?
The InChIKey is PAPWFRWHQHLXAG-NNIZZVAGSA-N. The full InChI is InChI=1S/C11H15FN2/c1-14(9-8-12)11-5-3-2-4-10(13)6-7-11/h2-5,7,13H,6,8-9H2,1H3/b4-2-,5-3?,11-7+,13-10-.
What are the key properties of (1E,5Z)-N-(2-fluoroethyl)-4-imino-N-methylcycloocta-1,5,7-trien-1-amine?
(1E,5Z)-N-(2-fluoroethyl)-4-imino-N-methylcycloocta-1,5,7-trien-1-amine has a molecular weight of 194.25 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5Z)-N-(2-fluoroethyl)-4-imino-N-methylcycloocta-1,5,7-trien-1-amine is sourced from PubChem (CID 123885013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).