4-fluoro-N-(heptan-4-ylideneamino)cyclohexane-1-carboxamide

C14H25FN2O — CID 171400531

IUPAC4-fluoro-N-(heptan-4-ylideneamino)cyclohexane-1-carboxamide
SMILESCCCC(CCC)=NNC(=O)C1CCC(F)CC1
InChIInChI=1S/C14H25FN2O/c1-3-5-13(6-4-2)16-17-14(18)11-7-9-12(15)10-8-11/h11-12H,3-10H2,1-2H3,(H,17,18)
InChIKeyAHLQTABIBHYUDV-UHFFFAOYSA-N
MW256.36 g/mol
LogP3.59
Rot. Bonds6

About 4-fluoro-N-(heptan-4-ylideneamino)cyclohexane-1-carboxamide

4-fluoro-N-(heptan-4-ylideneamino)cyclohexane-1-carboxamide (PubChem CID 171400531) has the molecular formula C14H25FN2O and a molecular weight of 256.36 g/mol. Its IUPAC name is 4-fluoro-N-(heptan-4-ylideneamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-(heptan-4-ylideneamino)cyclohexane-1-carboxamide
PubChem CID171400531
Molecular FormulaC14H25FN2O
Molecular Weight256.36 g/mol
Exact Mass256.20
IUPAC Name4-fluoro-N-(heptan-4-ylideneamino)cyclohexane-1-carboxamide
SMILESCCCC(CCC)=NNC(=O)C1CCC(F)CC1
InChIInChI=1S/C14H25FN2O/c1-3-5-13(6-4-2)16-17-14(18)11-7-9-12(15)10-8-11/h11-12H,3-10H2,1-2H3,(H,17,18)
InChIKeyAHLQTABIBHYUDV-UHFFFAOYSA-N
XLogP3.59
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(heptan-4-ylideneamino)cyclohexane-1-carboxamide?
The IUPAC name of 4-fluoro-N-(heptan-4-ylideneamino)cyclohexane-1-carboxamide (CID 171400531) is 4-fluoro-N-(heptan-4-ylideneamino)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-fluoro-N-(heptan-4-ylideneamino)cyclohexane-1-carboxamide?
The canonical SMILES for 4-fluoro-N-(heptan-4-ylideneamino)cyclohexane-1-carboxamide is CCCC(CCC)=NNC(=O)C1CCC(F)CC1.
What is the InChIKey of 4-fluoro-N-(heptan-4-ylideneamino)cyclohexane-1-carboxamide?
The InChIKey is AHLQTABIBHYUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25FN2O/c1-3-5-13(6-4-2)16-17-14(18)11-7-9-12(15)10-8-11/h11-12H,3-10H2,1-2H3,(H,17,18).
What are the key properties of 4-fluoro-N-(heptan-4-ylideneamino)cyclohexane-1-carboxamide?
4-fluoro-N-(heptan-4-ylideneamino)cyclohexane-1-carboxamide has a molecular weight of 256.36 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(heptan-4-ylideneamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 171400531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).