N-ethyl-5-fluoro-3-propan-2-yl-1-azoniacyclohepta-1,3,5,7-tetraen-4-amine

C11H16FN2+ — CID 123998348

IUPACN-ethyl-5-fluoro-3-propan-2-yl-1-azoniacyclohepta-1,3,5,7-tetraen-4-amine
SMILESCCNC1=C(C(C)C)C=[N+]=CC=C1F
InChIInChI=1S/C11H15FN2/c1-4-14-11-9(8(2)3)7-13-6-5-10(11)12/h5-8H,4H2,1-3H3/p+1
InChIKeyYYMGZZJSQOWYIY-UHFFFAOYSA-O
MW195.26 g/mol
LogP1.58
Rot. Bonds3

About N-ethyl-5-fluoro-3-propan-2-yl-1-azoniacyclohepta-1,3,5,7-tetraen-4-amine

N-ethyl-5-fluoro-3-propan-2-yl-1-azoniacyclohepta-1,3,5,7-tetraen-4-amine (PubChem CID 123998348) has the molecular formula C11H16FN2+ and a molecular weight of 195.26 g/mol. Its IUPAC name is N-ethyl-5-fluoro-3-propan-2-yl-1-azoniacyclohepta-1,3,5,7-tetraen-4-amine.

Molecular Properties

Compound NameN-ethyl-5-fluoro-3-propan-2-yl-1-azoniacyclohepta-1,3,5,7-tetraen-4-amine
PubChem CID123998348
Molecular FormulaC11H16FN2+
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC NameN-ethyl-5-fluoro-3-propan-2-yl-1-azoniacyclohepta-1,3,5,7-tetraen-4-amine
SMILESCCNC1=C(C(C)C)C=[N+]=CC=C1F
InChIInChI=1S/C11H15FN2/c1-4-14-11-9(8(2)3)7-13-6-5-10(11)12/h5-8H,4H2,1-3H3/p+1
InChIKeyYYMGZZJSQOWYIY-UHFFFAOYSA-O
XLogP1.58
TPSA26.13 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(4E,6E)-N-[(2E,3E)-2-ethylidene-4-[(2-methylprop-2-enylideneamino)methyl]hexa-3,5-dienyl]-7-fluoro-3,6-dimethylnona-1,4,6,8-tetraen-4-amine
CID 134187539
N-[(4-ethyl-6-fluoro-7-methyl-3H-azepin-5-yl)methyl]ethanamine
CID 163761013
2,3-di(ethylidene)-N-(3-methylbutan-2-yl)pyridin-4-amine
CID 91148771
(3Z,5Z)-7-[[(2E)-2,5-dimethylhepta-2,6-dienylidene]amino]-N-ethylhepta-1,3,5-trien-2-amine
CID 146359455
1-(6-methyl-3-propan-2-yl-1,2-dihydropyridin-5-yl)-N-propylmethanimine
CID 174304258

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-fluoro-3-propan-2-yl-1-azoniacyclohepta-1,3,5,7-tetraen-4-amine?
The IUPAC name of N-ethyl-5-fluoro-3-propan-2-yl-1-azoniacyclohepta-1,3,5,7-tetraen-4-amine (CID 123998348) is N-ethyl-5-fluoro-3-propan-2-yl-1-azoniacyclohepta-1,3,5,7-tetraen-4-amine.
What is the SMILES notation for N-ethyl-5-fluoro-3-propan-2-yl-1-azoniacyclohepta-1,3,5,7-tetraen-4-amine?
The canonical SMILES for N-ethyl-5-fluoro-3-propan-2-yl-1-azoniacyclohepta-1,3,5,7-tetraen-4-amine is CCNC1=C(C(C)C)C=[N+]=CC=C1F.
What is the InChIKey of N-ethyl-5-fluoro-3-propan-2-yl-1-azoniacyclohepta-1,3,5,7-tetraen-4-amine?
The InChIKey is YYMGZZJSQOWYIY-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15FN2/c1-4-14-11-9(8(2)3)7-13-6-5-10(11)12/h5-8H,4H2,1-3H3/p+1.
What are the key properties of N-ethyl-5-fluoro-3-propan-2-yl-1-azoniacyclohepta-1,3,5,7-tetraen-4-amine?
N-ethyl-5-fluoro-3-propan-2-yl-1-azoniacyclohepta-1,3,5,7-tetraen-4-amine has a molecular weight of 195.26 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-fluoro-3-propan-2-yl-1-azoniacyclohepta-1,3,5,7-tetraen-4-amine is sourced from PubChem (CID 123998348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).