(3R)-5-fluoro-3-methyl-7-methylidene-1,2,3,4-tetrahydroazepine

C8H12FN — CID 174002187

IUPAC(3R)-5-fluoro-3-methyl-7-methylidene-1,2,3,4-tetrahydroazepine
SMILESC=C1C=C(F)C[C@@H](C)CN1
InChIInChI=1S/C8H12FN/c1-6-3-8(9)4-7(2)10-5-6/h4,6,10H,2-3,5H2,1H3/t6-/m1/s1
InChIKeyACXCAYZPEZGLQI-ZCFIWIBFSA-N
MW141.19 g/mol
LogP1.98
Rot. Bonds

About (3R)-5-fluoro-3-methyl-7-methylidene-1,2,3,4-tetrahydroazepine

(3R)-5-fluoro-3-methyl-7-methylidene-1,2,3,4-tetrahydroazepine (PubChem CID 174002187) has the molecular formula C8H12FN and a molecular weight of 141.19 g/mol. Its IUPAC name is (3R)-5-fluoro-3-methyl-7-methylidene-1,2,3,4-tetrahydroazepine.

Molecular Properties

Compound Name(3R)-5-fluoro-3-methyl-7-methylidene-1,2,3,4-tetrahydroazepine
PubChem CID174002187
Molecular FormulaC8H12FN
Molecular Weight141.19 g/mol
Exact Mass141.10
IUPAC Name(3R)-5-fluoro-3-methyl-7-methylidene-1,2,3,4-tetrahydroazepine
SMILESC=C1C=C(F)C[C@@H](C)CN1
InChIInChI=1S/C8H12FN/c1-6-3-8(9)4-7(2)10-5-6/h4,6,10H,2-3,5H2,1H3/t6-/m1/s1
InChIKeyACXCAYZPEZGLQI-ZCFIWIBFSA-N
XLogP1.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.19
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-fluoro-3-methyl-7-methylidene-1,2,3,4-tetrahydroazepine?
The IUPAC name of (3R)-5-fluoro-3-methyl-7-methylidene-1,2,3,4-tetrahydroazepine (CID 174002187) is (3R)-5-fluoro-3-methyl-7-methylidene-1,2,3,4-tetrahydroazepine.
What is the SMILES notation for (3R)-5-fluoro-3-methyl-7-methylidene-1,2,3,4-tetrahydroazepine?
The canonical SMILES for (3R)-5-fluoro-3-methyl-7-methylidene-1,2,3,4-tetrahydroazepine is C=C1C=C(F)C[C@@H](C)CN1.
What is the InChIKey of (3R)-5-fluoro-3-methyl-7-methylidene-1,2,3,4-tetrahydroazepine?
The InChIKey is ACXCAYZPEZGLQI-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H12FN/c1-6-3-8(9)4-7(2)10-5-6/h4,6,10H,2-3,5H2,1H3/t6-/m1/s1.
What are the key properties of (3R)-5-fluoro-3-methyl-7-methylidene-1,2,3,4-tetrahydroazepine?
(3R)-5-fluoro-3-methyl-7-methylidene-1,2,3,4-tetrahydroazepine has a molecular weight of 141.19 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-fluoro-3-methyl-7-methylidene-1,2,3,4-tetrahydroazepine is sourced from PubChem (CID 174002187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).