(E,3R,7R)-3-tert-butyl-7-fluoro-2,2,6-trimethyloct-5-en-1-amine

C15H30FN — CID 139323967

IUPAC(E,3R,7R)-3-tert-butyl-7-fluoro-2,2,6-trimethyloct-5-en-1-amine
SMILESC/C(=C\C[C@H](C(C)(C)C)C(C)(C)CN)[C@@H](C)F
InChIInChI=1S/C15H30FN/c1-11(12(2)16)8-9-13(14(3,4)5)15(6,7)10-17/h8,12-13H,9-10,17H2,1-7H3/b11-8+/t12-,13-/m1/s1
InChIKeyHEWBHMLYEOWFNY-NALFIARHSA-N
MW243.41 g/mol
LogP4.33
Rot. Bonds5

About (E,3R,7R)-3-tert-butyl-7-fluoro-2,2,6-trimethyloct-5-en-1-amine

(E,3R,7R)-3-tert-butyl-7-fluoro-2,2,6-trimethyloct-5-en-1-amine (PubChem CID 139323967) has the molecular formula C15H30FN and a molecular weight of 243.41 g/mol. Its IUPAC name is (E,3R,7R)-3-tert-butyl-7-fluoro-2,2,6-trimethyloct-5-en-1-amine.

Molecular Properties

Compound Name(E,3R,7R)-3-tert-butyl-7-fluoro-2,2,6-trimethyloct-5-en-1-amine
PubChem CID139323967
Molecular FormulaC15H30FN
Molecular Weight243.41 g/mol
Exact Mass243.24
IUPAC Name(E,3R,7R)-3-tert-butyl-7-fluoro-2,2,6-trimethyloct-5-en-1-amine
SMILESC/C(=C\C[C@H](C(C)(C)C)C(C)(C)CN)[C@@H](C)F
InChIInChI=1S/C15H30FN/c1-11(12(2)16)8-9-13(14(3,4)5)15(6,7)10-17/h8,12-13H,9-10,17H2,1-7H3/b11-8+/t12-,13-/m1/s1
InChIKeyHEWBHMLYEOWFNY-NALFIARHSA-N
XLogP4.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.41
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (E,3R,7R)-3-tert-butyl-7-fluoro-2,2,6-trimethyloct-5-en-1-amine?
The IUPAC name of (E,3R,7R)-3-tert-butyl-7-fluoro-2,2,6-trimethyloct-5-en-1-amine (CID 139323967) is (E,3R,7R)-3-tert-butyl-7-fluoro-2,2,6-trimethyloct-5-en-1-amine.
What is the SMILES notation for (E,3R,7R)-3-tert-butyl-7-fluoro-2,2,6-trimethyloct-5-en-1-amine?
The canonical SMILES for (E,3R,7R)-3-tert-butyl-7-fluoro-2,2,6-trimethyloct-5-en-1-amine is C/C(=C\C[C@H](C(C)(C)C)C(C)(C)CN)[C@@H](C)F.
What is the InChIKey of (E,3R,7R)-3-tert-butyl-7-fluoro-2,2,6-trimethyloct-5-en-1-amine?
The InChIKey is HEWBHMLYEOWFNY-NALFIARHSA-N. The full InChI is InChI=1S/C15H30FN/c1-11(12(2)16)8-9-13(14(3,4)5)15(6,7)10-17/h8,12-13H,9-10,17H2,1-7H3/b11-8+/t12-,13-/m1/s1.
What are the key properties of (E,3R,7R)-3-tert-butyl-7-fluoro-2,2,6-trimethyloct-5-en-1-amine?
(E,3R,7R)-3-tert-butyl-7-fluoro-2,2,6-trimethyloct-5-en-1-amine has a molecular weight of 243.41 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,7R)-3-tert-butyl-7-fluoro-2,2,6-trimethyloct-5-en-1-amine is sourced from PubChem (CID 139323967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).