3-chloro-2-(7-fluoro-4-azaspiro[2.5]octane-4-carboximidoyl)aniline

C14H17ClFN3 — CID 170607716

IUPAC3-chloro-2-(7-fluoro-4-azaspiro[2.5]octane-4-carboximidoyl)aniline
SMILES[H]/N=C(\c1c(N)cccc1Cl)N1CCC(F)CC12CC2
InChIInChI=1S/C14H17ClFN3/c15-10-2-1-3-11(17)12(10)13(18)19-7-4-9(16)8-14(19)5-6-14/h1-3,9,18H,4-8,17H2/b18-13+
InChIKeyRXYCKYAHBWNKDH-QGOAFFKASA-N
MW281.76 g/mol
LogP3.21
Rot. Bonds1

About 3-chloro-2-(7-fluoro-4-azaspiro[2.5]octane-4-carboximidoyl)aniline

3-chloro-2-(7-fluoro-4-azaspiro[2.5]octane-4-carboximidoyl)aniline (PubChem CID 170607716) has the molecular formula C14H17ClFN3 and a molecular weight of 281.76 g/mol. Its IUPAC name is 3-chloro-2-(7-fluoro-4-azaspiro[2.5]octane-4-carboximidoyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(7-fluoro-4-azaspiro[2.5]octane-4-carboximidoyl)aniline
PubChem CID170607716
Molecular FormulaC14H17ClFN3
Molecular Weight281.76 g/mol
Exact Mass281.11
IUPAC Name3-chloro-2-(7-fluoro-4-azaspiro[2.5]octane-4-carboximidoyl)aniline
SMILES[H]/N=C(\c1c(N)cccc1Cl)N1CCC(F)CC12CC2
InChIInChI=1S/C14H17ClFN3/c15-10-2-1-3-11(17)12(10)13(18)19-7-4-9(16)8-14(19)5-6-14/h1-3,9,18H,4-8,17H2/b18-13+
InChIKeyRXYCKYAHBWNKDH-QGOAFFKASA-N
XLogP3.21
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(7-fluoro-4-azaspiro[2.5]octane-4-carboximidoyl)aniline?
The IUPAC name of 3-chloro-2-(7-fluoro-4-azaspiro[2.5]octane-4-carboximidoyl)aniline (CID 170607716) is 3-chloro-2-(7-fluoro-4-azaspiro[2.5]octane-4-carboximidoyl)aniline.
What is the SMILES notation for 3-chloro-2-(7-fluoro-4-azaspiro[2.5]octane-4-carboximidoyl)aniline?
The canonical SMILES for 3-chloro-2-(7-fluoro-4-azaspiro[2.5]octane-4-carboximidoyl)aniline is [H]/N=C(\c1c(N)cccc1Cl)N1CCC(F)CC12CC2.
What is the InChIKey of 3-chloro-2-(7-fluoro-4-azaspiro[2.5]octane-4-carboximidoyl)aniline?
The InChIKey is RXYCKYAHBWNKDH-QGOAFFKASA-N. The full InChI is InChI=1S/C14H17ClFN3/c15-10-2-1-3-11(17)12(10)13(18)19-7-4-9(16)8-14(19)5-6-14/h1-3,9,18H,4-8,17H2/b18-13+.
What are the key properties of 3-chloro-2-(7-fluoro-4-azaspiro[2.5]octane-4-carboximidoyl)aniline?
3-chloro-2-(7-fluoro-4-azaspiro[2.5]octane-4-carboximidoyl)aniline has a molecular weight of 281.76 g/mol, XLogP of 3.21, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(7-fluoro-4-azaspiro[2.5]octane-4-carboximidoyl)aniline is sourced from PubChem (CID 170607716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).