(3R,4aS,7R)-4a-ethyl-3-fluoro-7-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalene

C13H21F — CID 168881204

IUPAC(3R,4aS,7R)-4a-ethyl-3-fluoro-7-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalene
SMILESCC[C@@]12CC[C@@H](C)C=C1CC[C@@H](F)C2
InChIInChI=1S/C13H21F/c1-3-13-7-6-10(2)8-11(13)4-5-12(14)9-13/h8,10,12H,3-7,9H2,1-2H3/t10-,12-,13+/m1/s1
InChIKeyZABYTRVSRIHBIQ-RTXFEEFZSA-N
MW196.31 g/mol
LogP4.26
Rot. Bonds1

About (3R,4aS,7R)-4a-ethyl-3-fluoro-7-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalene

(3R,4aS,7R)-4a-ethyl-3-fluoro-7-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalene (PubChem CID 168881204) has the molecular formula C13H21F and a molecular weight of 196.31 g/mol. Its IUPAC name is (3R,4aS,7R)-4a-ethyl-3-fluoro-7-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalene.

Molecular Properties

Compound Name(3R,4aS,7R)-4a-ethyl-3-fluoro-7-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalene
PubChem CID168881204
Molecular FormulaC13H21F
Molecular Weight196.31 g/mol
Exact Mass196.16
IUPAC Name(3R,4aS,7R)-4a-ethyl-3-fluoro-7-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalene
SMILESCC[C@@]12CC[C@@H](C)C=C1CC[C@@H](F)C2
InChIInChI=1S/C13H21F/c1-3-13-7-6-10(2)8-11(13)4-5-12(14)9-13/h8,10,12H,3-7,9H2,1-2H3/t10-,12-,13+/m1/s1
InChIKeyZABYTRVSRIHBIQ-RTXFEEFZSA-N
XLogP4.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4aS,7R)-4a-ethyl-3-fluoro-7-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalene?
The IUPAC name of (3R,4aS,7R)-4a-ethyl-3-fluoro-7-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalene (CID 168881204) is (3R,4aS,7R)-4a-ethyl-3-fluoro-7-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalene.
What is the SMILES notation for (3R,4aS,7R)-4a-ethyl-3-fluoro-7-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalene?
The canonical SMILES for (3R,4aS,7R)-4a-ethyl-3-fluoro-7-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalene is CC[C@@]12CC[C@@H](C)C=C1CC[C@@H](F)C2.
What is the InChIKey of (3R,4aS,7R)-4a-ethyl-3-fluoro-7-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalene?
The InChIKey is ZABYTRVSRIHBIQ-RTXFEEFZSA-N. The full InChI is InChI=1S/C13H21F/c1-3-13-7-6-10(2)8-11(13)4-5-12(14)9-13/h8,10,12H,3-7,9H2,1-2H3/t10-,12-,13+/m1/s1.
What are the key properties of (3R,4aS,7R)-4a-ethyl-3-fluoro-7-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalene?
(3R,4aS,7R)-4a-ethyl-3-fluoro-7-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalene has a molecular weight of 196.31 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,7R)-4a-ethyl-3-fluoro-7-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalene is sourced from PubChem (CID 168881204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).