7-N-ethyl-3-fluoro-4,4,12-trimethyl-8-propan-2-yltridec-1-ene-5,7-diamine

C21H43FN2 — CID 91353599

IUPAC7-N-ethyl-3-fluoro-4,4,12-trimethyl-8-propan-2-yltridec-1-ene-5,7-diamine
SMILESC=CC(F)C(C)(C)C(N)CC(NCC)C(CCCC(C)C)C(C)C
InChIInChI=1S/C21H43FN2/c1-9-19(22)21(7,8)20(23)14-18(24-10-2)17(16(5)6)13-11-12-15(3)4/h9,15-20,24H,1,10-14,23H2,2-8H3
InChIKeyHGUMPTZOLSSIIB-UHFFFAOYSA-N
MW342.59 g/mol
LogP5.33
Rot. Bonds13

About 7-N-ethyl-3-fluoro-4,4,12-trimethyl-8-propan-2-yltridec-1-ene-5,7-diamine

7-N-ethyl-3-fluoro-4,4,12-trimethyl-8-propan-2-yltridec-1-ene-5,7-diamine (PubChem CID 91353599) has the molecular formula C21H43FN2 and a molecular weight of 342.59 g/mol. Its IUPAC name is 7-N-ethyl-3-fluoro-4,4,12-trimethyl-8-propan-2-yltridec-1-ene-5,7-diamine.

Molecular Properties

Compound Name7-N-ethyl-3-fluoro-4,4,12-trimethyl-8-propan-2-yltridec-1-ene-5,7-diamine
PubChem CID91353599
Molecular FormulaC21H43FN2
Molecular Weight342.59 g/mol
Exact Mass342.34
IUPAC Name7-N-ethyl-3-fluoro-4,4,12-trimethyl-8-propan-2-yltridec-1-ene-5,7-diamine
SMILESC=CC(F)C(C)(C)C(N)CC(NCC)C(CCCC(C)C)C(C)C
InChIInChI=1S/C21H43FN2/c1-9-19(22)21(7,8)20(23)14-18(24-10-2)17(16(5)6)13-11-12-15(3)4/h9,15-20,24H,1,10-14,23H2,2-8H3
InChIKeyHGUMPTZOLSSIIB-UHFFFAOYSA-N
XLogP5.33
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.59
LogP ≤ 55.33
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 7-N-ethyl-3-fluoro-4,4,12-trimethyl-8-propan-2-yltridec-1-ene-5,7-diamine?
The IUPAC name of 7-N-ethyl-3-fluoro-4,4,12-trimethyl-8-propan-2-yltridec-1-ene-5,7-diamine (CID 91353599) is 7-N-ethyl-3-fluoro-4,4,12-trimethyl-8-propan-2-yltridec-1-ene-5,7-diamine.
What is the SMILES notation for 7-N-ethyl-3-fluoro-4,4,12-trimethyl-8-propan-2-yltridec-1-ene-5,7-diamine?
The canonical SMILES for 7-N-ethyl-3-fluoro-4,4,12-trimethyl-8-propan-2-yltridec-1-ene-5,7-diamine is C=CC(F)C(C)(C)C(N)CC(NCC)C(CCCC(C)C)C(C)C.
What is the InChIKey of 7-N-ethyl-3-fluoro-4,4,12-trimethyl-8-propan-2-yltridec-1-ene-5,7-diamine?
The InChIKey is HGUMPTZOLSSIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43FN2/c1-9-19(22)21(7,8)20(23)14-18(24-10-2)17(16(5)6)13-11-12-15(3)4/h9,15-20,24H,1,10-14,23H2,2-8H3.
What are the key properties of 7-N-ethyl-3-fluoro-4,4,12-trimethyl-8-propan-2-yltridec-1-ene-5,7-diamine?
7-N-ethyl-3-fluoro-4,4,12-trimethyl-8-propan-2-yltridec-1-ene-5,7-diamine has a molecular weight of 342.59 g/mol, XLogP of 5.33, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-ethyl-3-fluoro-4,4,12-trimethyl-8-propan-2-yltridec-1-ene-5,7-diamine is sourced from PubChem (CID 91353599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).