4-(chloromethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolane

C12H12ClF3O2 — CID 82775614

IUPAC4-(chloromethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolane
SMILESCC1(c2cccc(C(F)(F)F)c2)OCC(CCl)O1
InChIInChI=1S/C12H12ClF3O2/c1-11(17-7-10(6-13)18-11)8-3-2-4-9(5-8)12(14,15)16/h2-5,10H,6-7H2,1H3
InChIKeyJMFIPMZHCPOIBC-UHFFFAOYSA-N
MW280.67 g/mol
LogP3.53
Rot. Bonds2

About 4-(chloromethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolane

4-(chloromethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolane (PubChem CID 82775614) has the molecular formula C12H12ClF3O2 and a molecular weight of 280.67 g/mol. Its IUPAC name is 4-(chloromethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolane.

Molecular Properties

Compound Name4-(chloromethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolane
PubChem CID82775614
Molecular FormulaC12H12ClF3O2
Molecular Weight280.67 g/mol
Exact Mass280.05
IUPAC Name4-(chloromethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolane
SMILESCC1(c2cccc(C(F)(F)F)c2)OCC(CCl)O1
InChIInChI=1S/C12H12ClF3O2/c1-11(17-7-10(6-13)18-11)8-3-2-4-9(5-8)12(14,15)16/h2-5,10H,6-7H2,1H3
InChIKeyJMFIPMZHCPOIBC-UHFFFAOYSA-N
XLogP3.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolane
CID 78066178
3-[4-(2-hydroxyethyl)-2-methyl-1,3-dioxolan-2-yl]phenol
CID 117169822
cis-(1S,2R)-2-methyl-2-[3-(trifluoromethyl)phenyl]cyclopropan-1-amine
CID 94419814
methyl 2-[2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetate
CID 117169995
1-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methyl]azetidin-3-ol
CID 63282356
2-(5-bromofuran-2-yl)-4-(chloromethyl)-2-methyl-1,3-dioxolane
CID 104654257
O-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methyl]hydroxylamine
CID 10465682
1-(1-tert-butylcyclohexyl)-3-(trifluoromethyl)benzene
CID 59590181
4-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 63156452
2-chloro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 174485792
3-ethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
CID 64999935
2,5-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 117272242

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolane?
The IUPAC name of 4-(chloromethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolane (CID 82775614) is 4-(chloromethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolane.
What is the SMILES notation for 4-(chloromethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolane?
The canonical SMILES for 4-(chloromethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolane is CC1(c2cccc(C(F)(F)F)c2)OCC(CCl)O1.
What is the InChIKey of 4-(chloromethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolane?
The InChIKey is JMFIPMZHCPOIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O2/c1-11(17-7-10(6-13)18-11)8-3-2-4-9(5-8)12(14,15)16/h2-5,10H,6-7H2,1H3.
What are the key properties of 4-(chloromethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolane?
4-(chloromethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolane has a molecular weight of 280.67 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolane is sourced from PubChem (CID 82775614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).