2-N-(2-cyclohexylprop-2-enyl)-4-fluoro-5-N-methyl-3-(2-methylpropyl)hept-6-ene-2,5-diamine

C21H39FN2 — CID 143749049

IUPAC2-N-(2-cyclohexylprop-2-enyl)-4-fluoro-5-N-methyl-3-(2-methylpropyl)hept-6-ene-2,5-diamine
SMILESC=CC(NC)C(F)C(CC(C)C)C(C)NCC(=C)C1CCCCC1
InChIInChI=1S/C21H39FN2/c1-7-20(23-6)21(22)19(13-15(2)3)17(5)24-14-16(4)18-11-9-8-10-12-18/h7,15,17-21,23-24H,1,4,8-14H2,2-3,5-6H3
InChIKeyDNGGDWLABGUFSZ-UHFFFAOYSA-N
MW338.56 g/mol
LogP4.88
Rot. Bonds11

About 2-N-(2-cyclohexylprop-2-enyl)-4-fluoro-5-N-methyl-3-(2-methylpropyl)hept-6-ene-2,5-diamine

2-N-(2-cyclohexylprop-2-enyl)-4-fluoro-5-N-methyl-3-(2-methylpropyl)hept-6-ene-2,5-diamine (PubChem CID 143749049) has the molecular formula C21H39FN2 and a molecular weight of 338.56 g/mol. Its IUPAC name is 2-N-(2-cyclohexylprop-2-enyl)-4-fluoro-5-N-methyl-3-(2-methylpropyl)hept-6-ene-2,5-diamine.

Molecular Properties

Compound Name2-N-(2-cyclohexylprop-2-enyl)-4-fluoro-5-N-methyl-3-(2-methylpropyl)hept-6-ene-2,5-diamine
PubChem CID143749049
Molecular FormulaC21H39FN2
Molecular Weight338.56 g/mol
Exact Mass338.31
IUPAC Name2-N-(2-cyclohexylprop-2-enyl)-4-fluoro-5-N-methyl-3-(2-methylpropyl)hept-6-ene-2,5-diamine
SMILESC=CC(NC)C(F)C(CC(C)C)C(C)NCC(=C)C1CCCCC1
InChIInChI=1S/C21H39FN2/c1-7-20(23-6)21(22)19(13-15(2)3)17(5)24-14-16(4)18-11-9-8-10-12-18/h7,15,17-21,23-24H,1,4,8-14H2,2-3,5-6H3
InChIKeyDNGGDWLABGUFSZ-UHFFFAOYSA-N
XLogP4.88
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.56
LogP ≤ 54.88
H-Bond Donors ≤ 52
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 2-N-(2-cyclohexylprop-2-enyl)-4-fluoro-5-N-methyl-3-(2-methylpropyl)hept-6-ene-2,5-diamine?
The IUPAC name of 2-N-(2-cyclohexylprop-2-enyl)-4-fluoro-5-N-methyl-3-(2-methylpropyl)hept-6-ene-2,5-diamine (CID 143749049) is 2-N-(2-cyclohexylprop-2-enyl)-4-fluoro-5-N-methyl-3-(2-methylpropyl)hept-6-ene-2,5-diamine.
What is the SMILES notation for 2-N-(2-cyclohexylprop-2-enyl)-4-fluoro-5-N-methyl-3-(2-methylpropyl)hept-6-ene-2,5-diamine?
The canonical SMILES for 2-N-(2-cyclohexylprop-2-enyl)-4-fluoro-5-N-methyl-3-(2-methylpropyl)hept-6-ene-2,5-diamine is C=CC(NC)C(F)C(CC(C)C)C(C)NCC(=C)C1CCCCC1.
What is the InChIKey of 2-N-(2-cyclohexylprop-2-enyl)-4-fluoro-5-N-methyl-3-(2-methylpropyl)hept-6-ene-2,5-diamine?
The InChIKey is DNGGDWLABGUFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39FN2/c1-7-20(23-6)21(22)19(13-15(2)3)17(5)24-14-16(4)18-11-9-8-10-12-18/h7,15,17-21,23-24H,1,4,8-14H2,2-3,5-6H3.
What are the key properties of 2-N-(2-cyclohexylprop-2-enyl)-4-fluoro-5-N-methyl-3-(2-methylpropyl)hept-6-ene-2,5-diamine?
2-N-(2-cyclohexylprop-2-enyl)-4-fluoro-5-N-methyl-3-(2-methylpropyl)hept-6-ene-2,5-diamine has a molecular weight of 338.56 g/mol, XLogP of 4.88, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-cyclohexylprop-2-enyl)-4-fluoro-5-N-methyl-3-(2-methylpropyl)hept-6-ene-2,5-diamine is sourced from PubChem (CID 143749049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).