2-[(3S,4S)-2-fluoro-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N,N-dimethylethanamine

C12H20FNO — CID 164736921

IUPAC2-[(3S,4S)-2-fluoro-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N,N-dimethylethanamine
SMILESC[C@@H]1C(F)=C(OCCN(C)C)C=C[C@@H]1C
InChIInChI=1S/C12H20FNO/c1-9-5-6-11(12(13)10(9)2)15-8-7-14(3)4/h5-6,9-10H,7-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyPYYLPFUAXQWVGY-UWVGGRQHSA-N
MW213.30 g/mol
LogP2.59
Rot. Bonds4

About 2-[(3S,4S)-2-fluoro-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N,N-dimethylethanamine

2-[(3S,4S)-2-fluoro-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N,N-dimethylethanamine (PubChem CID 164736921) has the molecular formula C12H20FNO and a molecular weight of 213.30 g/mol. Its IUPAC name is 2-[(3S,4S)-2-fluoro-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(3S,4S)-2-fluoro-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N,N-dimethylethanamine
PubChem CID164736921
Molecular FormulaC12H20FNO
Molecular Weight213.30 g/mol
Exact Mass213.15
IUPAC Name2-[(3S,4S)-2-fluoro-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N,N-dimethylethanamine
SMILESC[C@@H]1C(F)=C(OCCN(C)C)C=C[C@@H]1C
InChIInChI=1S/C12H20FNO/c1-9-5-6-11(12(13)10(9)2)15-8-7-14(3)4/h5-6,9-10H,7-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyPYYLPFUAXQWVGY-UWVGGRQHSA-N
XLogP2.59
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-2-fluoro-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N,N-dimethylethanamine?
The IUPAC name of 2-[(3S,4S)-2-fluoro-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N,N-dimethylethanamine (CID 164736921) is 2-[(3S,4S)-2-fluoro-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(3S,4S)-2-fluoro-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N,N-dimethylethanamine?
The canonical SMILES for 2-[(3S,4S)-2-fluoro-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N,N-dimethylethanamine is C[C@@H]1C(F)=C(OCCN(C)C)C=C[C@@H]1C.
What is the InChIKey of 2-[(3S,4S)-2-fluoro-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N,N-dimethylethanamine?
The InChIKey is PYYLPFUAXQWVGY-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H20FNO/c1-9-5-6-11(12(13)10(9)2)15-8-7-14(3)4/h5-6,9-10H,7-8H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of 2-[(3S,4S)-2-fluoro-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N,N-dimethylethanamine?
2-[(3S,4S)-2-fluoro-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N,N-dimethylethanamine has a molecular weight of 213.30 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-2-fluoro-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N,N-dimethylethanamine is sourced from PubChem (CID 164736921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).