1-(chloromethyl)-2-(difluoromethoxy)-3-[(1S)-2,2-dimethylcyclopentyl]-4-phenylbenzene

C21H23ClF2O — CID 67378412

IUPAC1-(chloromethyl)-2-(difluoromethoxy)-3-[(1S)-2,2-dimethylcyclopentyl]-4-phenylbenzene
SMILESCC1(C)CCC[C@@H]1c1c(-c2ccccc2)ccc(CCl)c1OC(F)F
InChIInChI=1S/C21H23ClF2O/c1-21(2)12-6-9-17(21)18-16(14-7-4-3-5-8-14)11-10-15(13-22)19(18)25-20(23)24/h3-5,7-8,10-11,17,20H,6,9,12-13H2,1-2H3/t17-/m1/s1
InChIKeySNVIAOHXTXLGGF-QGZVFWFLSA-N
MW364.86 g/mol
LogP6.99
Rot. Bonds5

About 1-(chloromethyl)-2-(difluoromethoxy)-3-[(1S)-2,2-dimethylcyclopentyl]-4-phenylbenzene

1-(chloromethyl)-2-(difluoromethoxy)-3-[(1S)-2,2-dimethylcyclopentyl]-4-phenylbenzene (PubChem CID 67378412) has the molecular formula C21H23ClF2O and a molecular weight of 364.86 g/mol. Its IUPAC name is 1-(chloromethyl)-2-(difluoromethoxy)-3-[(1S)-2,2-dimethylcyclopentyl]-4-phenylbenzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-(difluoromethoxy)-3-[(1S)-2,2-dimethylcyclopentyl]-4-phenylbenzene
PubChem CID67378412
Molecular FormulaC21H23ClF2O
Molecular Weight364.86 g/mol
Exact Mass364.14
IUPAC Name1-(chloromethyl)-2-(difluoromethoxy)-3-[(1S)-2,2-dimethylcyclopentyl]-4-phenylbenzene
SMILESCC1(C)CCC[C@@H]1c1c(-c2ccccc2)ccc(CCl)c1OC(F)F
InChIInChI=1S/C21H23ClF2O/c1-21(2)12-6-9-17(21)18-16(14-7-4-3-5-8-14)11-10-15(13-22)19(18)25-20(23)24/h3-5,7-8,10-11,17,20H,6,9,12-13H2,1-2H3/t17-/m1/s1
InChIKeySNVIAOHXTXLGGF-QGZVFWFLSA-N
XLogP6.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.86
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(chloromethyl)-2-(difluoromethoxy)-3-[(1S)-2,2-dimethylcyclopentyl]-4-phenylbenzene?
The IUPAC name of 1-(chloromethyl)-2-(difluoromethoxy)-3-[(1S)-2,2-dimethylcyclopentyl]-4-phenylbenzene (CID 67378412) is 1-(chloromethyl)-2-(difluoromethoxy)-3-[(1S)-2,2-dimethylcyclopentyl]-4-phenylbenzene.
What is the SMILES notation for 1-(chloromethyl)-2-(difluoromethoxy)-3-[(1S)-2,2-dimethylcyclopentyl]-4-phenylbenzene?
The canonical SMILES for 1-(chloromethyl)-2-(difluoromethoxy)-3-[(1S)-2,2-dimethylcyclopentyl]-4-phenylbenzene is CC1(C)CCC[C@@H]1c1c(-c2ccccc2)ccc(CCl)c1OC(F)F.
What is the InChIKey of 1-(chloromethyl)-2-(difluoromethoxy)-3-[(1S)-2,2-dimethylcyclopentyl]-4-phenylbenzene?
The InChIKey is SNVIAOHXTXLGGF-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23ClF2O/c1-21(2)12-6-9-17(21)18-16(14-7-4-3-5-8-14)11-10-15(13-22)19(18)25-20(23)24/h3-5,7-8,10-11,17,20H,6,9,12-13H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-(chloromethyl)-2-(difluoromethoxy)-3-[(1S)-2,2-dimethylcyclopentyl]-4-phenylbenzene?
1-(chloromethyl)-2-(difluoromethoxy)-3-[(1S)-2,2-dimethylcyclopentyl]-4-phenylbenzene has a molecular weight of 364.86 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-(difluoromethoxy)-3-[(1S)-2,2-dimethylcyclopentyl]-4-phenylbenzene is sourced from PubChem (CID 67378412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).