1-[(3S,6S)-4,5-bis(ethenyl)-3-fluoro-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine;ethane

C13H22FNO — CID 142279476

IUPAC1-[(3S,6S)-4,5-bis(ethenyl)-3-fluoro-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine;ethane
SMILESC=CC1=C(C=C)[C@@H](CNC)OC[C@H]1F.CC
InChIInChI=1S/C11H16FNO.C2H6/c1-4-8-9(5-2)11(6-13-3)14-7-10(8)12;1-2/h4-5,10-11,13H,1-2,6-7H2,3H3;1-2H3/t10-,11-;/m1./s1
InChIKeyBUSLTSKYKFTJPF-NDXYWBNTSA-N
MW227.32 g/mol
LogP2.64
Rot. Bonds4

About 1-[(3S,6S)-4,5-bis(ethenyl)-3-fluoro-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine;ethane

1-[(3S,6S)-4,5-bis(ethenyl)-3-fluoro-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine;ethane (PubChem CID 142279476) has the molecular formula C13H22FNO and a molecular weight of 227.32 g/mol. Its IUPAC name is 1-[(3S,6S)-4,5-bis(ethenyl)-3-fluoro-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine;ethane.

Molecular Properties

Compound Name1-[(3S,6S)-4,5-bis(ethenyl)-3-fluoro-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine;ethane
PubChem CID142279476
Molecular FormulaC13H22FNO
Molecular Weight227.32 g/mol
Exact Mass227.17
IUPAC Name1-[(3S,6S)-4,5-bis(ethenyl)-3-fluoro-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine;ethane
SMILESC=CC1=C(C=C)[C@@H](CNC)OC[C@H]1F.CC
InChIInChI=1S/C11H16FNO.C2H6/c1-4-8-9(5-2)11(6-13-3)14-7-10(8)12;1-2/h4-5,10-11,13H,1-2,6-7H2,3H3;1-2H3/t10-,11-;/m1./s1
InChIKeyBUSLTSKYKFTJPF-NDXYWBNTSA-N
XLogP2.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,6S)-4,5-bis(ethenyl)-3-fluoro-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine;ethane?
The IUPAC name of 1-[(3S,6S)-4,5-bis(ethenyl)-3-fluoro-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine;ethane (CID 142279476) is 1-[(3S,6S)-4,5-bis(ethenyl)-3-fluoro-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine;ethane.
What is the SMILES notation for 1-[(3S,6S)-4,5-bis(ethenyl)-3-fluoro-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine;ethane?
The canonical SMILES for 1-[(3S,6S)-4,5-bis(ethenyl)-3-fluoro-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine;ethane is C=CC1=C(C=C)[C@@H](CNC)OC[C@H]1F.CC.
What is the InChIKey of 1-[(3S,6S)-4,5-bis(ethenyl)-3-fluoro-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine;ethane?
The InChIKey is BUSLTSKYKFTJPF-NDXYWBNTSA-N. The full InChI is InChI=1S/C11H16FNO.C2H6/c1-4-8-9(5-2)11(6-13-3)14-7-10(8)12;1-2/h4-5,10-11,13H,1-2,6-7H2,3H3;1-2H3/t10-,11-;/m1./s1.
What are the key properties of 1-[(3S,6S)-4,5-bis(ethenyl)-3-fluoro-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine;ethane?
1-[(3S,6S)-4,5-bis(ethenyl)-3-fluoro-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine;ethane has a molecular weight of 227.32 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,6S)-4,5-bis(ethenyl)-3-fluoro-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine;ethane is sourced from PubChem (CID 142279476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).