4-(2-amino-1-fluoroethyl)-N-butylidene-N'-methylcyclohexene-1-carboximidamide

C14H24FN3 — CID 167480711

IUPAC4-(2-amino-1-fluoroethyl)-N-butylidene-N'-methylcyclohexene-1-carboximidamide
SMILESCCC/C=N/C(=N\C)C1=CCC(C(F)CN)CC1
InChIInChI=1S/C14H24FN3/c1-3-4-9-18-14(17-2)12-7-5-11(6-8-12)13(15)10-16/h7,9,11,13H,3-6,8,10,16H2,1-2H3/b17-14-,18-9+
InChIKeyJTPSPCJSNDSLQS-YJPUKONHSA-N
MW253.36 g/mol
LogP2.91
Rot. Bonds5

About 4-(2-amino-1-fluoroethyl)-N-butylidene-N'-methylcyclohexene-1-carboximidamide

4-(2-amino-1-fluoroethyl)-N-butylidene-N'-methylcyclohexene-1-carboximidamide (PubChem CID 167480711) has the molecular formula C14H24FN3 and a molecular weight of 253.36 g/mol. Its IUPAC name is 4-(2-amino-1-fluoroethyl)-N-butylidene-N'-methylcyclohexene-1-carboximidamide.

Molecular Properties

Compound Name4-(2-amino-1-fluoroethyl)-N-butylidene-N'-methylcyclohexene-1-carboximidamide
PubChem CID167480711
Molecular FormulaC14H24FN3
Molecular Weight253.36 g/mol
Exact Mass253.20
IUPAC Name4-(2-amino-1-fluoroethyl)-N-butylidene-N'-methylcyclohexene-1-carboximidamide
SMILESCCC/C=N/C(=N\C)C1=CCC(C(F)CN)CC1
InChIInChI=1S/C14H24FN3/c1-3-4-9-18-14(17-2)12-7-5-11(6-8-12)13(15)10-16/h7,9,11,13H,3-6,8,10,16H2,1-2H3/b17-14-,18-9+
InChIKeyJTPSPCJSNDSLQS-YJPUKONHSA-N
XLogP2.91
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 4-(2-amino-1-fluoroethyl)-N-butylidene-N'-methylcyclohexene-1-carboximidamide?
The IUPAC name of 4-(2-amino-1-fluoroethyl)-N-butylidene-N'-methylcyclohexene-1-carboximidamide (CID 167480711) is 4-(2-amino-1-fluoroethyl)-N-butylidene-N'-methylcyclohexene-1-carboximidamide.
What is the SMILES notation for 4-(2-amino-1-fluoroethyl)-N-butylidene-N'-methylcyclohexene-1-carboximidamide?
The canonical SMILES for 4-(2-amino-1-fluoroethyl)-N-butylidene-N'-methylcyclohexene-1-carboximidamide is CCC/C=N/C(=N\C)C1=CCC(C(F)CN)CC1.
What is the InChIKey of 4-(2-amino-1-fluoroethyl)-N-butylidene-N'-methylcyclohexene-1-carboximidamide?
The InChIKey is JTPSPCJSNDSLQS-YJPUKONHSA-N. The full InChI is InChI=1S/C14H24FN3/c1-3-4-9-18-14(17-2)12-7-5-11(6-8-12)13(15)10-16/h7,9,11,13H,3-6,8,10,16H2,1-2H3/b17-14-,18-9+.
What are the key properties of 4-(2-amino-1-fluoroethyl)-N-butylidene-N'-methylcyclohexene-1-carboximidamide?
4-(2-amino-1-fluoroethyl)-N-butylidene-N'-methylcyclohexene-1-carboximidamide has a molecular weight of 253.36 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1-fluoroethyl)-N-butylidene-N'-methylcyclohexene-1-carboximidamide is sourced from PubChem (CID 167480711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).