(5S)-3-(2-fluoro-6-methyl-4-propan-2-ylphenoxy)bicyclo[3.1.0]hexane

C16H21FO — CID 177178231

IUPAC(5S)-3-(2-fluoro-6-methyl-4-propan-2-ylphenoxy)bicyclo[3.1.0]hexane
SMILESCc1cc(C(C)C)cc(F)c1OC1CC2C[C@H]2C1
InChIInChI=1S/C16H21FO/c1-9(2)11-4-10(3)16(15(17)8-11)18-14-6-12-5-13(12)7-14/h4,8-9,12-14H,5-7H2,1-3H3/t12-,13?,14?/m0/s1
InChIKeyXCMYNUUNOJCXGV-HSBZDZAISA-N
MW248.34 g/mol
LogP4.43
Rot. Bonds3

About (5S)-3-(2-fluoro-6-methyl-4-propan-2-ylphenoxy)bicyclo[3.1.0]hexane

(5S)-3-(2-fluoro-6-methyl-4-propan-2-ylphenoxy)bicyclo[3.1.0]hexane (PubChem CID 177178231) has the molecular formula C16H21FO and a molecular weight of 248.34 g/mol. Its IUPAC name is (5S)-3-(2-fluoro-6-methyl-4-propan-2-ylphenoxy)bicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(5S)-3-(2-fluoro-6-methyl-4-propan-2-ylphenoxy)bicyclo[3.1.0]hexane
PubChem CID177178231
Molecular FormulaC16H21FO
Molecular Weight248.34 g/mol
Exact Mass248.16
IUPAC Name(5S)-3-(2-fluoro-6-methyl-4-propan-2-ylphenoxy)bicyclo[3.1.0]hexane
SMILESCc1cc(C(C)C)cc(F)c1OC1CC2C[C@H]2C1
InChIInChI=1S/C16H21FO/c1-9(2)11-4-10(3)16(15(17)8-11)18-14-6-12-5-13(12)7-14/h4,8-9,12-14H,5-7H2,1-3H3/t12-,13?,14?/m0/s1
InChIKeyXCMYNUUNOJCXGV-HSBZDZAISA-N
XLogP4.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2-fluoro-6-methyl-4-propan-2-ylphenoxy)bicyclo[3.1.0]hexane?
The IUPAC name of (5S)-3-(2-fluoro-6-methyl-4-propan-2-ylphenoxy)bicyclo[3.1.0]hexane (CID 177178231) is (5S)-3-(2-fluoro-6-methyl-4-propan-2-ylphenoxy)bicyclo[3.1.0]hexane.
What is the SMILES notation for (5S)-3-(2-fluoro-6-methyl-4-propan-2-ylphenoxy)bicyclo[3.1.0]hexane?
The canonical SMILES for (5S)-3-(2-fluoro-6-methyl-4-propan-2-ylphenoxy)bicyclo[3.1.0]hexane is Cc1cc(C(C)C)cc(F)c1OC1CC2C[C@H]2C1.
What is the InChIKey of (5S)-3-(2-fluoro-6-methyl-4-propan-2-ylphenoxy)bicyclo[3.1.0]hexane?
The InChIKey is XCMYNUUNOJCXGV-HSBZDZAISA-N. The full InChI is InChI=1S/C16H21FO/c1-9(2)11-4-10(3)16(15(17)8-11)18-14-6-12-5-13(12)7-14/h4,8-9,12-14H,5-7H2,1-3H3/t12-,13?,14?/m0/s1.
What are the key properties of (5S)-3-(2-fluoro-6-methyl-4-propan-2-ylphenoxy)bicyclo[3.1.0]hexane?
(5S)-3-(2-fluoro-6-methyl-4-propan-2-ylphenoxy)bicyclo[3.1.0]hexane has a molecular weight of 248.34 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2-fluoro-6-methyl-4-propan-2-ylphenoxy)bicyclo[3.1.0]hexane is sourced from PubChem (CID 177178231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).