[[(1Z)-2-amino-4-(2,2-dimethylpropyl)-8,8-difluorocycloocten-1-yl]amino]-methylidyneazanium

C14H24F2N3+ — CID 170190053

IUPAC[[(1Z)-2-amino-4-(2,2-dimethylpropyl)-8,8-difluorocycloocten-1-yl]amino]-methylidyneazanium
SMILESC#[N+]N/C1=C(\N)CC(CC(C)(C)C)CCCC1(F)F
InChIInChI=1S/C14H24F2N3/c1-13(2,3)9-10-6-5-7-14(15,16)12(19-18-4)11(17)8-10/h4,10,19H,5-9,17H2,1-3H3/q+1/b12-11-
InChIKeyFZZSSHTWRPBLIN-QXMHVHEDSA-N
MW272.36 g/mol
LogP3.89
Rot. Bonds2

About [[(1Z)-2-amino-4-(2,2-dimethylpropyl)-8,8-difluorocycloocten-1-yl]amino]-methylidyneazanium

[[(1Z)-2-amino-4-(2,2-dimethylpropyl)-8,8-difluorocycloocten-1-yl]amino]-methylidyneazanium (PubChem CID 170190053) has the molecular formula C14H24F2N3+ and a molecular weight of 272.36 g/mol. Its IUPAC name is [[(1Z)-2-amino-4-(2,2-dimethylpropyl)-8,8-difluorocycloocten-1-yl]amino]-methylidyneazanium.

Molecular Properties

Compound Name[[(1Z)-2-amino-4-(2,2-dimethylpropyl)-8,8-difluorocycloocten-1-yl]amino]-methylidyneazanium
PubChem CID170190053
Molecular FormulaC14H24F2N3+
Molecular Weight272.36 g/mol
Exact Mass272.19
IUPAC Name[[(1Z)-2-amino-4-(2,2-dimethylpropyl)-8,8-difluorocycloocten-1-yl]amino]-methylidyneazanium
SMILESC#[N+]N/C1=C(\N)CC(CC(C)(C)C)CCCC1(F)F
InChIInChI=1S/C14H24F2N3/c1-13(2,3)9-10-6-5-7-14(15,16)12(19-18-4)11(17)8-10/h4,10,19H,5-9,17H2,1-3H3/q+1/b12-11-
InChIKeyFZZSSHTWRPBLIN-QXMHVHEDSA-N
XLogP3.89
TPSA42.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(1Z)-2-amino-4-(2,2-dimethylpropyl)-8,8-difluorocycloocten-1-yl]amino]-methylidyneazanium?
The IUPAC name of [[(1Z)-2-amino-4-(2,2-dimethylpropyl)-8,8-difluorocycloocten-1-yl]amino]-methylidyneazanium (CID 170190053) is [[(1Z)-2-amino-4-(2,2-dimethylpropyl)-8,8-difluorocycloocten-1-yl]amino]-methylidyneazanium.
What is the SMILES notation for [[(1Z)-2-amino-4-(2,2-dimethylpropyl)-8,8-difluorocycloocten-1-yl]amino]-methylidyneazanium?
The canonical SMILES for [[(1Z)-2-amino-4-(2,2-dimethylpropyl)-8,8-difluorocycloocten-1-yl]amino]-methylidyneazanium is C#[N+]N/C1=C(\N)CC(CC(C)(C)C)CCCC1(F)F.
What is the InChIKey of [[(1Z)-2-amino-4-(2,2-dimethylpropyl)-8,8-difluorocycloocten-1-yl]amino]-methylidyneazanium?
The InChIKey is FZZSSHTWRPBLIN-QXMHVHEDSA-N. The full InChI is InChI=1S/C14H24F2N3/c1-13(2,3)9-10-6-5-7-14(15,16)12(19-18-4)11(17)8-10/h4,10,19H,5-9,17H2,1-3H3/q+1/b12-11-.
What are the key properties of [[(1Z)-2-amino-4-(2,2-dimethylpropyl)-8,8-difluorocycloocten-1-yl]amino]-methylidyneazanium?
[[(1Z)-2-amino-4-(2,2-dimethylpropyl)-8,8-difluorocycloocten-1-yl]amino]-methylidyneazanium has a molecular weight of 272.36 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1Z)-2-amino-4-(2,2-dimethylpropyl)-8,8-difluorocycloocten-1-yl]amino]-methylidyneazanium is sourced from PubChem (CID 170190053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).