N-ethyl-1-[(5R)-5-fluoro-4-methylcyclohexa-1,3-dien-1-yl]-N-methylethanamine

C12H20FN — CID 144585204

IUPACN-ethyl-1-[(5R)-5-fluoro-4-methylcyclohexa-1,3-dien-1-yl]-N-methylethanamine
SMILESCCN(C)C(C)C1=CC=C(C)[C@H](F)C1
InChIInChI=1S/C12H20FN/c1-5-14(4)10(3)11-7-6-9(2)12(13)8-11/h6-7,10,12H,5,8H2,1-4H3/t10?,12-/m1/s1
InChIKeyHJURWVGVSDGQDP-TVKKRMFBSA-N
MW197.30 g/mol
LogP2.94
Rot. Bonds3

About N-ethyl-1-[(5R)-5-fluoro-4-methylcyclohexa-1,3-dien-1-yl]-N-methylethanamine

N-ethyl-1-[(5R)-5-fluoro-4-methylcyclohexa-1,3-dien-1-yl]-N-methylethanamine (PubChem CID 144585204) has the molecular formula C12H20FN and a molecular weight of 197.30 g/mol. Its IUPAC name is N-ethyl-1-[(5R)-5-fluoro-4-methylcyclohexa-1,3-dien-1-yl]-N-methylethanamine.

Molecular Properties

Compound NameN-ethyl-1-[(5R)-5-fluoro-4-methylcyclohexa-1,3-dien-1-yl]-N-methylethanamine
PubChem CID144585204
Molecular FormulaC12H20FN
Molecular Weight197.30 g/mol
Exact Mass197.16
IUPAC NameN-ethyl-1-[(5R)-5-fluoro-4-methylcyclohexa-1,3-dien-1-yl]-N-methylethanamine
SMILESCCN(C)C(C)C1=CC=C(C)[C@H](F)C1
InChIInChI=1S/C12H20FN/c1-5-14(4)10(3)11-7-6-9(2)12(13)8-11/h6-7,10,12H,5,8H2,1-4H3/t10?,12-/m1/s1
InChIKeyHJURWVGVSDGQDP-TVKKRMFBSA-N
XLogP2.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[(5R)-5-fluoro-4-methylcyclohexa-1,3-dien-1-yl]-N-methylethanamine?
The IUPAC name of N-ethyl-1-[(5R)-5-fluoro-4-methylcyclohexa-1,3-dien-1-yl]-N-methylethanamine (CID 144585204) is N-ethyl-1-[(5R)-5-fluoro-4-methylcyclohexa-1,3-dien-1-yl]-N-methylethanamine.
What is the SMILES notation for N-ethyl-1-[(5R)-5-fluoro-4-methylcyclohexa-1,3-dien-1-yl]-N-methylethanamine?
The canonical SMILES for N-ethyl-1-[(5R)-5-fluoro-4-methylcyclohexa-1,3-dien-1-yl]-N-methylethanamine is CCN(C)C(C)C1=CC=C(C)[C@H](F)C1.
What is the InChIKey of N-ethyl-1-[(5R)-5-fluoro-4-methylcyclohexa-1,3-dien-1-yl]-N-methylethanamine?
The InChIKey is HJURWVGVSDGQDP-TVKKRMFBSA-N. The full InChI is InChI=1S/C12H20FN/c1-5-14(4)10(3)11-7-6-9(2)12(13)8-11/h6-7,10,12H,5,8H2,1-4H3/t10?,12-/m1/s1.
What are the key properties of N-ethyl-1-[(5R)-5-fluoro-4-methylcyclohexa-1,3-dien-1-yl]-N-methylethanamine?
N-ethyl-1-[(5R)-5-fluoro-4-methylcyclohexa-1,3-dien-1-yl]-N-methylethanamine has a molecular weight of 197.30 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[(5R)-5-fluoro-4-methylcyclohexa-1,3-dien-1-yl]-N-methylethanamine is sourced from PubChem (CID 144585204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).