4-amino-1-(4-fluorocyclohex-2-en-1-yl)butan-1-one

C10H16FNO — CID 166959401

IUPAC4-amino-1-(4-fluorocyclohex-2-en-1-yl)butan-1-one
SMILESNCCCC(=O)C1C=CC(F)CC1
InChIInChI=1S/C10H16FNO/c11-9-5-3-8(4-6-9)10(13)2-1-7-12/h3,5,8-9H,1-2,4,6-7,12H2
InChIKeyXVBPCPMUQUPRBG-UHFFFAOYSA-N
MW185.24 g/mol
LogP1.60
Rot. Bonds4

About 4-amino-1-(4-fluorocyclohex-2-en-1-yl)butan-1-one

4-amino-1-(4-fluorocyclohex-2-en-1-yl)butan-1-one (PubChem CID 166959401) has the molecular formula C10H16FNO and a molecular weight of 185.24 g/mol. Its IUPAC name is 4-amino-1-(4-fluorocyclohex-2-en-1-yl)butan-1-one.

Molecular Properties

Compound Name4-amino-1-(4-fluorocyclohex-2-en-1-yl)butan-1-one
PubChem CID166959401
Molecular FormulaC10H16FNO
Molecular Weight185.24 g/mol
Exact Mass185.12
IUPAC Name4-amino-1-(4-fluorocyclohex-2-en-1-yl)butan-1-one
SMILESNCCCC(=O)C1C=CC(F)CC1
InChIInChI=1S/C10H16FNO/c11-9-5-3-8(4-6-9)10(13)2-1-7-12/h3,5,8-9H,1-2,4,6-7,12H2
InChIKeyXVBPCPMUQUPRBG-UHFFFAOYSA-N
XLogP1.60
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.24
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-fluorocyclohex-2-en-1-yl)butan-1-one?
The IUPAC name of 4-amino-1-(4-fluorocyclohex-2-en-1-yl)butan-1-one (CID 166959401) is 4-amino-1-(4-fluorocyclohex-2-en-1-yl)butan-1-one.
What is the SMILES notation for 4-amino-1-(4-fluorocyclohex-2-en-1-yl)butan-1-one?
The canonical SMILES for 4-amino-1-(4-fluorocyclohex-2-en-1-yl)butan-1-one is NCCCC(=O)C1C=CC(F)CC1.
What is the InChIKey of 4-amino-1-(4-fluorocyclohex-2-en-1-yl)butan-1-one?
The InChIKey is XVBPCPMUQUPRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FNO/c11-9-5-3-8(4-6-9)10(13)2-1-7-12/h3,5,8-9H,1-2,4,6-7,12H2.
What are the key properties of 4-amino-1-(4-fluorocyclohex-2-en-1-yl)butan-1-one?
4-amino-1-(4-fluorocyclohex-2-en-1-yl)butan-1-one has a molecular weight of 185.24 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-fluorocyclohex-2-en-1-yl)butan-1-one is sourced from PubChem (CID 166959401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).