(1S,2S,3R,4S)-3-chloro-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

C17H22ClFO2 — CID 170702915

IUPAC(1S,2S,3R,4S)-3-chloro-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)[C@]12CC[C@](C)(O1)[C@H](OCc1ccccc1F)[C@H]2Cl
InChIInChI=1S/C17H22ClFO2/c1-11(2)17-9-8-16(3,21-17)15(14(17)18)20-10-12-6-4-5-7-13(12)19/h4-7,11,14-15H,8-10H2,1-3H3/t14-,15-,16+,17+/m1/s1
InChIKeyKDAMQJRIMAHTKC-NCOADZHNSA-N
MW312.81 g/mol
LogP4.30
Rot. Bonds4

About (1S,2S,3R,4S)-3-chloro-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

(1S,2S,3R,4S)-3-chloro-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (PubChem CID 170702915) has the molecular formula C17H22ClFO2 and a molecular weight of 312.81 g/mol. Its IUPAC name is (1S,2S,3R,4S)-3-chloro-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2S,3R,4S)-3-chloro-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
PubChem CID170702915
Molecular FormulaC17H22ClFO2
Molecular Weight312.81 g/mol
Exact Mass312.13
IUPAC Name(1S,2S,3R,4S)-3-chloro-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)[C@]12CC[C@](C)(O1)[C@H](OCc1ccccc1F)[C@H]2Cl
InChIInChI=1S/C17H22ClFO2/c1-11(2)17-9-8-16(3,21-17)15(14(17)18)20-10-12-6-4-5-7-13(12)19/h4-7,11,14-15H,8-10H2,1-3H3/t14-,15-,16+,17+/m1/s1
InChIKeyKDAMQJRIMAHTKC-NCOADZHNSA-N
XLogP4.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.81
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-3-chloro-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,2S,3R,4S)-3-chloro-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (CID 170702915) is (1S,2S,3R,4S)-3-chloro-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2S,3R,4S)-3-chloro-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2S,3R,4S)-3-chloro-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is CC(C)[C@]12CC[C@](C)(O1)[C@H](OCc1ccccc1F)[C@H]2Cl.
What is the InChIKey of (1S,2S,3R,4S)-3-chloro-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is KDAMQJRIMAHTKC-NCOADZHNSA-N. The full InChI is InChI=1S/C17H22ClFO2/c1-11(2)17-9-8-16(3,21-17)15(14(17)18)20-10-12-6-4-5-7-13(12)19/h4-7,11,14-15H,8-10H2,1-3H3/t14-,15-,16+,17+/m1/s1.
What are the key properties of (1S,2S,3R,4S)-3-chloro-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
(1S,2S,3R,4S)-3-chloro-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 312.81 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-3-chloro-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 170702915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).