[2-[2-(aminomethyl)-5-fluorocyclohexa-1,5-dien-1-yl]-2-methylpropylidene]-[(4S)-2,4-diethylcyclobuten-1-yl]azanium

C19H30FN2+ — CID 163939896

IUPAC[2-[2-(aminomethyl)-5-fluorocyclohexa-1,5-dien-1-yl]-2-methylpropylidene]-[(4S)-2,4-diethylcyclobuten-1-yl]azanium
SMILESCCC1=C(/[NH+]=C/C(C)(C)C2=C(CN)CCC(F)=C2)[C@@H](CC)C1
InChIInChI=1S/C19H29FN2/c1-5-13-9-14(6-2)18(13)22-12-19(3,4)17-10-16(20)8-7-15(17)11-21/h10,12-13H,5-9,11,21H2,1-4H3/p+1/b22-12+/t13-/m0/s1
InChIKeyRQCLERJWGCMVBC-AEOXGOBCSA-O
MW305.46 g/mol
LogP3.16
Rot. Bonds6

About [2-[2-(aminomethyl)-5-fluorocyclohexa-1,5-dien-1-yl]-2-methylpropylidene]-[(4S)-2,4-diethylcyclobuten-1-yl]azanium

[2-[2-(aminomethyl)-5-fluorocyclohexa-1,5-dien-1-yl]-2-methylpropylidene]-[(4S)-2,4-diethylcyclobuten-1-yl]azanium (PubChem CID 163939896) has the molecular formula C19H30FN2+ and a molecular weight of 305.46 g/mol. Its IUPAC name is [2-[2-(aminomethyl)-5-fluorocyclohexa-1,5-dien-1-yl]-2-methylpropylidene]-[(4S)-2,4-diethylcyclobuten-1-yl]azanium.

Molecular Properties

Compound Name[2-[2-(aminomethyl)-5-fluorocyclohexa-1,5-dien-1-yl]-2-methylpropylidene]-[(4S)-2,4-diethylcyclobuten-1-yl]azanium
PubChem CID163939896
Molecular FormulaC19H30FN2+
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name[2-[2-(aminomethyl)-5-fluorocyclohexa-1,5-dien-1-yl]-2-methylpropylidene]-[(4S)-2,4-diethylcyclobuten-1-yl]azanium
SMILESCCC1=C(/[NH+]=C/C(C)(C)C2=C(CN)CCC(F)=C2)[C@@H](CC)C1
InChIInChI=1S/C19H29FN2/c1-5-13-9-14(6-2)18(13)22-12-19(3,4)17-10-16(20)8-7-15(17)11-21/h10,12-13H,5-9,11,21H2,1-4H3/p+1/b22-12+/t13-/m0/s1
InChIKeyRQCLERJWGCMVBC-AEOXGOBCSA-O
XLogP3.16
TPSA39.99 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(aminomethyl)-5-fluorocyclohexa-1,5-dien-1-yl]-2-methylpropylidene]-[(4S)-2,4-diethylcyclobuten-1-yl]azanium?
The IUPAC name of [2-[2-(aminomethyl)-5-fluorocyclohexa-1,5-dien-1-yl]-2-methylpropylidene]-[(4S)-2,4-diethylcyclobuten-1-yl]azanium (CID 163939896) is [2-[2-(aminomethyl)-5-fluorocyclohexa-1,5-dien-1-yl]-2-methylpropylidene]-[(4S)-2,4-diethylcyclobuten-1-yl]azanium.
What is the SMILES notation for [2-[2-(aminomethyl)-5-fluorocyclohexa-1,5-dien-1-yl]-2-methylpropylidene]-[(4S)-2,4-diethylcyclobuten-1-yl]azanium?
The canonical SMILES for [2-[2-(aminomethyl)-5-fluorocyclohexa-1,5-dien-1-yl]-2-methylpropylidene]-[(4S)-2,4-diethylcyclobuten-1-yl]azanium is CCC1=C(/[NH+]=C/C(C)(C)C2=C(CN)CCC(F)=C2)[C@@H](CC)C1.
What is the InChIKey of [2-[2-(aminomethyl)-5-fluorocyclohexa-1,5-dien-1-yl]-2-methylpropylidene]-[(4S)-2,4-diethylcyclobuten-1-yl]azanium?
The InChIKey is RQCLERJWGCMVBC-AEOXGOBCSA-O. The full InChI is InChI=1S/C19H29FN2/c1-5-13-9-14(6-2)18(13)22-12-19(3,4)17-10-16(20)8-7-15(17)11-21/h10,12-13H,5-9,11,21H2,1-4H3/p+1/b22-12+/t13-/m0/s1.
What are the key properties of [2-[2-(aminomethyl)-5-fluorocyclohexa-1,5-dien-1-yl]-2-methylpropylidene]-[(4S)-2,4-diethylcyclobuten-1-yl]azanium?
[2-[2-(aminomethyl)-5-fluorocyclohexa-1,5-dien-1-yl]-2-methylpropylidene]-[(4S)-2,4-diethylcyclobuten-1-yl]azanium has a molecular weight of 305.46 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(aminomethyl)-5-fluorocyclohexa-1,5-dien-1-yl]-2-methylpropylidene]-[(4S)-2,4-diethylcyclobuten-1-yl]azanium is sourced from PubChem (CID 163939896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).