(E,5R,6R)-6-fluoro-4,5-dimethylhept-2-en-3-amine

C9H18FN — CID 174074451

IUPAC(E,5R,6R)-6-fluoro-4,5-dimethylhept-2-en-3-amine
SMILESC/C=C(/N)C(C)[C@@H](C)[C@@H](C)F
InChIInChI=1S/C9H18FN/c1-5-9(11)7(3)6(2)8(4)10/h5-8H,11H2,1-4H3/b9-5+/t6-,7?,8-/m1/s1
InChIKeyMBLIVEJEEALTRB-NYDPXYGQSA-N
MW159.25 g/mol
LogP2.48
Rot. Bonds3

About (E,5R,6R)-6-fluoro-4,5-dimethylhept-2-en-3-amine

(E,5R,6R)-6-fluoro-4,5-dimethylhept-2-en-3-amine (PubChem CID 174074451) has the molecular formula C9H18FN and a molecular weight of 159.25 g/mol. Its IUPAC name is (E,5R,6R)-6-fluoro-4,5-dimethylhept-2-en-3-amine.

Molecular Properties

Compound Name(E,5R,6R)-6-fluoro-4,5-dimethylhept-2-en-3-amine
PubChem CID174074451
Molecular FormulaC9H18FN
Molecular Weight159.25 g/mol
Exact Mass159.14
IUPAC Name(E,5R,6R)-6-fluoro-4,5-dimethylhept-2-en-3-amine
SMILESC/C=C(/N)C(C)[C@@H](C)[C@@H](C)F
InChIInChI=1S/C9H18FN/c1-5-9(11)7(3)6(2)8(4)10/h5-8H,11H2,1-4H3/b9-5+/t6-,7?,8-/m1/s1
InChIKeyMBLIVEJEEALTRB-NYDPXYGQSA-N
XLogP2.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E,5R,6R)-6-fluoro-4,5-dimethylhept-2-en-3-amine?
The IUPAC name of (E,5R,6R)-6-fluoro-4,5-dimethylhept-2-en-3-amine (CID 174074451) is (E,5R,6R)-6-fluoro-4,5-dimethylhept-2-en-3-amine.
What is the SMILES notation for (E,5R,6R)-6-fluoro-4,5-dimethylhept-2-en-3-amine?
The canonical SMILES for (E,5R,6R)-6-fluoro-4,5-dimethylhept-2-en-3-amine is C/C=C(/N)C(C)[C@@H](C)[C@@H](C)F.
What is the InChIKey of (E,5R,6R)-6-fluoro-4,5-dimethylhept-2-en-3-amine?
The InChIKey is MBLIVEJEEALTRB-NYDPXYGQSA-N. The full InChI is InChI=1S/C9H18FN/c1-5-9(11)7(3)6(2)8(4)10/h5-8H,11H2,1-4H3/b9-5+/t6-,7?,8-/m1/s1.
What are the key properties of (E,5R,6R)-6-fluoro-4,5-dimethylhept-2-en-3-amine?
(E,5R,6R)-6-fluoro-4,5-dimethylhept-2-en-3-amine has a molecular weight of 159.25 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R,6R)-6-fluoro-4,5-dimethylhept-2-en-3-amine is sourced from PubChem (CID 174074451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).