(3aR)-2-fluoro-1-methyl-3-phenyl-4,5,6,7-tetrahydro-3aH-indene

C16H17F — CID 139167097

IUPAC(3aR)-2-fluoro-1-methyl-3-phenyl-4,5,6,7-tetrahydro-3aH-indene
SMILESCC1=C2CCCC[C@H]2C(c2ccccc2)=C1F
InChIInChI=1S/C16H17F/c1-11-13-9-5-6-10-14(13)15(16(11)17)12-7-3-2-4-8-12/h2-4,7-8,14H,5-6,9-10H2,1H3/t14-/m1/s1
InChIKeyOMRBFSCRWFSXDA-CQSZACIVSA-N
MW228.31 g/mol
LogP4.89
Rot. Bonds1

About (3aR)-2-fluoro-1-methyl-3-phenyl-4,5,6,7-tetrahydro-3aH-indene

(3aR)-2-fluoro-1-methyl-3-phenyl-4,5,6,7-tetrahydro-3aH-indene (PubChem CID 139167097) has the molecular formula C16H17F and a molecular weight of 228.31 g/mol. Its IUPAC name is (3aR)-2-fluoro-1-methyl-3-phenyl-4,5,6,7-tetrahydro-3aH-indene.

Molecular Properties

Compound Name(3aR)-2-fluoro-1-methyl-3-phenyl-4,5,6,7-tetrahydro-3aH-indene
PubChem CID139167097
Molecular FormulaC16H17F
Molecular Weight228.31 g/mol
Exact Mass228.13
IUPAC Name(3aR)-2-fluoro-1-methyl-3-phenyl-4,5,6,7-tetrahydro-3aH-indene
SMILESCC1=C2CCCC[C@H]2C(c2ccccc2)=C1F
InChIInChI=1S/C16H17F/c1-11-13-9-5-6-10-14(13)15(16(11)17)12-7-3-2-4-8-12/h2-4,7-8,14H,5-6,9-10H2,1H3/t14-/m1/s1
InChIKeyOMRBFSCRWFSXDA-CQSZACIVSA-N
XLogP4.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (3aR)-2-fluoro-1-methyl-3-phenyl-4,5,6,7-tetrahydro-3aH-indene?
The IUPAC name of (3aR)-2-fluoro-1-methyl-3-phenyl-4,5,6,7-tetrahydro-3aH-indene (CID 139167097) is (3aR)-2-fluoro-1-methyl-3-phenyl-4,5,6,7-tetrahydro-3aH-indene.
What is the SMILES notation for (3aR)-2-fluoro-1-methyl-3-phenyl-4,5,6,7-tetrahydro-3aH-indene?
The canonical SMILES for (3aR)-2-fluoro-1-methyl-3-phenyl-4,5,6,7-tetrahydro-3aH-indene is CC1=C2CCCC[C@H]2C(c2ccccc2)=C1F.
What is the InChIKey of (3aR)-2-fluoro-1-methyl-3-phenyl-4,5,6,7-tetrahydro-3aH-indene?
The InChIKey is OMRBFSCRWFSXDA-CQSZACIVSA-N. The full InChI is InChI=1S/C16H17F/c1-11-13-9-5-6-10-14(13)15(16(11)17)12-7-3-2-4-8-12/h2-4,7-8,14H,5-6,9-10H2,1H3/t14-/m1/s1.
What are the key properties of (3aR)-2-fluoro-1-methyl-3-phenyl-4,5,6,7-tetrahydro-3aH-indene?
(3aR)-2-fluoro-1-methyl-3-phenyl-4,5,6,7-tetrahydro-3aH-indene has a molecular weight of 228.31 g/mol, XLogP of 4.89, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-2-fluoro-1-methyl-3-phenyl-4,5,6,7-tetrahydro-3aH-indene is sourced from PubChem (CID 139167097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).