ethane;(1S)-N-ethenyl-4-fluoro-7-methylcyclohepta-2,4-dien-1-amine;N-ethylethanamine;propane

C24H53FN2 — CID 166158126

IUPACethane;(1S)-N-ethenyl-4-fluoro-7-methylcyclohepta-2,4-dien-1-amine;N-ethylethanamine;propane
SMILESC=CN[C@@H]1C=CC(F)=CCC1C.CC.CC.CCC.CCC.CCNCC
InChIInChI=1S/C10H14FN.C4H11N.2C3H8.2C2H6/c1-3-12-10-7-6-9(11)5-4-8(10)2;1-3-5-4-2;2*1-3-2;2*1-2/h3,5-8,10,12H,1,4H2,2H3;5H,3-4H2,1-2H3;2*3H2,1-2H3;2*1-2H3/t8?,10-;;;;;/m1...../s1
InChIKeyOGRXZRIHMSWXFO-SZMLSHHXSA-N
MW388.70 g/mol
LogP8.04
Rot. Bonds4

About ethane;(1S)-N-ethenyl-4-fluoro-7-methylcyclohepta-2,4-dien-1-amine;N-ethylethanamine;propane

ethane;(1S)-N-ethenyl-4-fluoro-7-methylcyclohepta-2,4-dien-1-amine;N-ethylethanamine;propane (PubChem CID 166158126) has the molecular formula C24H53FN2 and a molecular weight of 388.70 g/mol. Its IUPAC name is ethane;(1S)-N-ethenyl-4-fluoro-7-methylcyclohepta-2,4-dien-1-amine;N-ethylethanamine;propane.

Molecular Properties

Compound Nameethane;(1S)-N-ethenyl-4-fluoro-7-methylcyclohepta-2,4-dien-1-amine;N-ethylethanamine;propane
PubChem CID166158126
Molecular FormulaC24H53FN2
Molecular Weight388.70 g/mol
Exact Mass388.42
IUPAC Nameethane;(1S)-N-ethenyl-4-fluoro-7-methylcyclohepta-2,4-dien-1-amine;N-ethylethanamine;propane
SMILESC=CN[C@@H]1C=CC(F)=CCC1C.CC.CC.CCC.CCC.CCNCC
InChIInChI=1S/C10H14FN.C4H11N.2C3H8.2C2H6/c1-3-12-10-7-6-9(11)5-4-8(10)2;1-3-5-4-2;2*1-3-2;2*1-2/h3,5-8,10,12H,1,4H2,2H3;5H,3-4H2,1-2H3;2*3H2,1-2H3;2*1-2H3/t8?,10-;;;;;/m1...../s1
InChIKeyOGRXZRIHMSWXFO-SZMLSHHXSA-N
XLogP8.04
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.70
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;(1S)-N-ethenyl-4-fluoro-7-methylcyclohepta-2,4-dien-1-amine;N-ethylethanamine;propane?
The IUPAC name of ethane;(1S)-N-ethenyl-4-fluoro-7-methylcyclohepta-2,4-dien-1-amine;N-ethylethanamine;propane (CID 166158126) is ethane;(1S)-N-ethenyl-4-fluoro-7-methylcyclohepta-2,4-dien-1-amine;N-ethylethanamine;propane.
What is the SMILES notation for ethane;(1S)-N-ethenyl-4-fluoro-7-methylcyclohepta-2,4-dien-1-amine;N-ethylethanamine;propane?
The canonical SMILES for ethane;(1S)-N-ethenyl-4-fluoro-7-methylcyclohepta-2,4-dien-1-amine;N-ethylethanamine;propane is C=CN[C@@H]1C=CC(F)=CCC1C.CC.CC.CCC.CCC.CCNCC.
What is the InChIKey of ethane;(1S)-N-ethenyl-4-fluoro-7-methylcyclohepta-2,4-dien-1-amine;N-ethylethanamine;propane?
The InChIKey is OGRXZRIHMSWXFO-SZMLSHHXSA-N. The full InChI is InChI=1S/C10H14FN.C4H11N.2C3H8.2C2H6/c1-3-12-10-7-6-9(11)5-4-8(10)2;1-3-5-4-2;2*1-3-2;2*1-2/h3,5-8,10,12H,1,4H2,2H3;5H,3-4H2,1-2H3;2*3H2,1-2H3;2*1-2H3/t8?,10-;;;;;/m1...../s1.
What are the key properties of ethane;(1S)-N-ethenyl-4-fluoro-7-methylcyclohepta-2,4-dien-1-amine;N-ethylethanamine;propane?
ethane;(1S)-N-ethenyl-4-fluoro-7-methylcyclohepta-2,4-dien-1-amine;N-ethylethanamine;propane has a molecular weight of 388.70 g/mol, XLogP of 8.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1S)-N-ethenyl-4-fluoro-7-methylcyclohepta-2,4-dien-1-amine;N-ethylethanamine;propane is sourced from PubChem (CID 166158126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).