2-fluoro-4-[4-[[(1S,3R)-3-isothiocyanatocyclohexyl]oxymethyl]phenyl]-1-methoxybenzene

C21H22FNO2S — CID 164609267

IUPAC2-fluoro-4-[4-[[(1S,3R)-3-isothiocyanatocyclohexyl]oxymethyl]phenyl]-1-methoxybenzene
SMILESCOc1ccc(-c2ccc(CO[C@H]3CCC[C@@H](N=C=S)C3)cc2)cc1F
InChIInChI=1S/C21H22FNO2S/c1-24-21-10-9-17(11-20(21)22)16-7-5-15(6-8-16)13-25-19-4-2-3-18(12-19)23-14-26/h5-11,18-19H,2-4,12-13H2,1H3/t18-,19+/m1/s1
InChIKeyFRMMDSXEMSYYNK-MOPGFXCFSA-N
MW371.48 g/mol
LogP5.43
Rot. Bonds6

About 2-fluoro-4-[4-[[(1S,3R)-3-isothiocyanatocyclohexyl]oxymethyl]phenyl]-1-methoxybenzene

2-fluoro-4-[4-[[(1S,3R)-3-isothiocyanatocyclohexyl]oxymethyl]phenyl]-1-methoxybenzene (PubChem CID 164609267) has the molecular formula C21H22FNO2S and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-fluoro-4-[4-[[(1S,3R)-3-isothiocyanatocyclohexyl]oxymethyl]phenyl]-1-methoxybenzene.

Molecular Properties

Compound Name2-fluoro-4-[4-[[(1S,3R)-3-isothiocyanatocyclohexyl]oxymethyl]phenyl]-1-methoxybenzene
PubChem CID164609267
Molecular FormulaC21H22FNO2S
Molecular Weight371.48 g/mol
Exact Mass371.14
IUPAC Name2-fluoro-4-[4-[[(1S,3R)-3-isothiocyanatocyclohexyl]oxymethyl]phenyl]-1-methoxybenzene
SMILESCOc1ccc(-c2ccc(CO[C@H]3CCC[C@@H](N=C=S)C3)cc2)cc1F
InChIInChI=1S/C21H22FNO2S/c1-24-21-10-9-17(11-20(21)22)16-7-5-15(6-8-16)13-25-19-4-2-3-18(12-19)23-14-26/h5-11,18-19H,2-4,12-13H2,1H3/t18-,19+/m1/s1
InChIKeyFRMMDSXEMSYYNK-MOPGFXCFSA-N
XLogP5.43
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[[(1S,3R)-3-isothiocyanatocyclohexyl]oxymethyl]phenyl]-1-methoxybenzene?
The IUPAC name of 2-fluoro-4-[4-[[(1S,3R)-3-isothiocyanatocyclohexyl]oxymethyl]phenyl]-1-methoxybenzene (CID 164609267) is 2-fluoro-4-[4-[[(1S,3R)-3-isothiocyanatocyclohexyl]oxymethyl]phenyl]-1-methoxybenzene.
What is the SMILES notation for 2-fluoro-4-[4-[[(1S,3R)-3-isothiocyanatocyclohexyl]oxymethyl]phenyl]-1-methoxybenzene?
The canonical SMILES for 2-fluoro-4-[4-[[(1S,3R)-3-isothiocyanatocyclohexyl]oxymethyl]phenyl]-1-methoxybenzene is COc1ccc(-c2ccc(CO[C@H]3CCC[C@@H](N=C=S)C3)cc2)cc1F.
What is the InChIKey of 2-fluoro-4-[4-[[(1S,3R)-3-isothiocyanatocyclohexyl]oxymethyl]phenyl]-1-methoxybenzene?
The InChIKey is FRMMDSXEMSYYNK-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H22FNO2S/c1-24-21-10-9-17(11-20(21)22)16-7-5-15(6-8-16)13-25-19-4-2-3-18(12-19)23-14-26/h5-11,18-19H,2-4,12-13H2,1H3/t18-,19+/m1/s1.
What are the key properties of 2-fluoro-4-[4-[[(1S,3R)-3-isothiocyanatocyclohexyl]oxymethyl]phenyl]-1-methoxybenzene?
2-fluoro-4-[4-[[(1S,3R)-3-isothiocyanatocyclohexyl]oxymethyl]phenyl]-1-methoxybenzene has a molecular weight of 371.48 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[[(1S,3R)-3-isothiocyanatocyclohexyl]oxymethyl]phenyl]-1-methoxybenzene is sourced from PubChem (CID 164609267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).