(E,6S)-1-N-ethyl-6-fluoro-3-N,2-dimethyl-1-N-[(E)-prop-1-enyl]hept-3-ene-1,3-diamine

C14H27FN2 — CID 167034545

IUPAC(E,6S)-1-N-ethyl-6-fluoro-3-N,2-dimethyl-1-N-[(E)-prop-1-enyl]hept-3-ene-1,3-diamine
SMILESC/C=C/N(CC)CC(C)/C(=C\C[C@H](C)F)NC
InChIInChI=1S/C14H27FN2/c1-6-10-17(7-2)11-12(3)14(16-5)9-8-13(4)15/h6,9-10,12-13,16H,7-8,11H2,1-5H3/b10-6+,14-9+/t12?,13-/m0/s1
InChIKeyBSTFBDMBOYKVTD-GRUUGQDRSA-N
MW242.38 g/mol
LogP3.33
Rot. Bonds8

About (E,6S)-1-N-ethyl-6-fluoro-3-N,2-dimethyl-1-N-[(E)-prop-1-enyl]hept-3-ene-1,3-diamine

(E,6S)-1-N-ethyl-6-fluoro-3-N,2-dimethyl-1-N-[(E)-prop-1-enyl]hept-3-ene-1,3-diamine (PubChem CID 167034545) has the molecular formula C14H27FN2 and a molecular weight of 242.38 g/mol. Its IUPAC name is (E,6S)-1-N-ethyl-6-fluoro-3-N,2-dimethyl-1-N-[(E)-prop-1-enyl]hept-3-ene-1,3-diamine.

Molecular Properties

Compound Name(E,6S)-1-N-ethyl-6-fluoro-3-N,2-dimethyl-1-N-[(E)-prop-1-enyl]hept-3-ene-1,3-diamine
PubChem CID167034545
Molecular FormulaC14H27FN2
Molecular Weight242.38 g/mol
Exact Mass242.22
IUPAC Name(E,6S)-1-N-ethyl-6-fluoro-3-N,2-dimethyl-1-N-[(E)-prop-1-enyl]hept-3-ene-1,3-diamine
SMILESC/C=C/N(CC)CC(C)/C(=C\C[C@H](C)F)NC
InChIInChI=1S/C14H27FN2/c1-6-10-17(7-2)11-12(3)14(16-5)9-8-13(4)15/h6,9-10,12-13,16H,7-8,11H2,1-5H3/b10-6+,14-9+/t12?,13-/m0/s1
InChIKeyBSTFBDMBOYKVTD-GRUUGQDRSA-N
XLogP3.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E,6S)-1-N-ethyl-6-fluoro-3-N,2-dimethyl-1-N-[(E)-prop-1-enyl]hept-3-ene-1,3-diamine?
The IUPAC name of (E,6S)-1-N-ethyl-6-fluoro-3-N,2-dimethyl-1-N-[(E)-prop-1-enyl]hept-3-ene-1,3-diamine (CID 167034545) is (E,6S)-1-N-ethyl-6-fluoro-3-N,2-dimethyl-1-N-[(E)-prop-1-enyl]hept-3-ene-1,3-diamine.
What is the SMILES notation for (E,6S)-1-N-ethyl-6-fluoro-3-N,2-dimethyl-1-N-[(E)-prop-1-enyl]hept-3-ene-1,3-diamine?
The canonical SMILES for (E,6S)-1-N-ethyl-6-fluoro-3-N,2-dimethyl-1-N-[(E)-prop-1-enyl]hept-3-ene-1,3-diamine is C/C=C/N(CC)CC(C)/C(=C\C[C@H](C)F)NC.
What is the InChIKey of (E,6S)-1-N-ethyl-6-fluoro-3-N,2-dimethyl-1-N-[(E)-prop-1-enyl]hept-3-ene-1,3-diamine?
The InChIKey is BSTFBDMBOYKVTD-GRUUGQDRSA-N. The full InChI is InChI=1S/C14H27FN2/c1-6-10-17(7-2)11-12(3)14(16-5)9-8-13(4)15/h6,9-10,12-13,16H,7-8,11H2,1-5H3/b10-6+,14-9+/t12?,13-/m0/s1.
What are the key properties of (E,6S)-1-N-ethyl-6-fluoro-3-N,2-dimethyl-1-N-[(E)-prop-1-enyl]hept-3-ene-1,3-diamine?
(E,6S)-1-N-ethyl-6-fluoro-3-N,2-dimethyl-1-N-[(E)-prop-1-enyl]hept-3-ene-1,3-diamine has a molecular weight of 242.38 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-1-N-ethyl-6-fluoro-3-N,2-dimethyl-1-N-[(E)-prop-1-enyl]hept-3-ene-1,3-diamine is sourced from PubChem (CID 167034545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).