1-(3-chloro-2-methylpropyl)-2-(trifluoromethoxy)benzene

C11H12ClF3O — CID 64664413

IUPAC1-(3-chloro-2-methylpropyl)-2-(trifluoromethoxy)benzene
SMILESCC(CCl)Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C11H12ClF3O/c1-8(7-12)6-9-4-2-3-5-10(9)16-11(13,14)15/h2-5,8H,6-7H2,1H3
InChIKeyKJLWIZGMSXQKKW-UHFFFAOYSA-N
MW252.66 g/mol
LogP4.00
Rot. Bonds4

About 1-(3-chloro-2-methylpropyl)-2-(trifluoromethoxy)benzene

1-(3-chloro-2-methylpropyl)-2-(trifluoromethoxy)benzene (PubChem CID 64664413) has the molecular formula C11H12ClF3O and a molecular weight of 252.66 g/mol. Its IUPAC name is 1-(3-chloro-2-methylpropyl)-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-(3-chloro-2-methylpropyl)-2-(trifluoromethoxy)benzene
PubChem CID64664413
Molecular FormulaC11H12ClF3O
Molecular Weight252.66 g/mol
Exact Mass252.05
IUPAC Name1-(3-chloro-2-methylpropyl)-2-(trifluoromethoxy)benzene
SMILESCC(CCl)Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C11H12ClF3O/c1-8(7-12)6-9-4-2-3-5-10(9)16-11(13,14)15/h2-5,8H,6-7H2,1H3
InChIKeyKJLWIZGMSXQKKW-UHFFFAOYSA-N
XLogP4.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroethyl)-2-(trifluoromethoxy)benzene
CID 53433961
ethane;1-ethyl-2-(trifluoromethoxy)benzene
CID 177219375
1-(chloromethoxymethyl)-2-(trifluoromethoxy)benzene
CID 166609590
4-methyl-2-(methylamino)-1-[2-(trifluoromethoxy)phenyl]pentan-3-one
CID 90920038
CID 142546618
CID 142546618
dichloro-[[2-(trifluoromethoxy)phenyl]methyl]silane
CID 149252031
1-[2-(trifluoromethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 112803590
2,3,3-trimethyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butan-1-amine
CID 83142342
2-(2-methylphenyl)-1-[2-(trifluoromethoxy)phenyl]ethanamine
CID 62789714
2,2-dimethyl-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclopropan-1-amine
CID 61221925
3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylamino]butan-1-ol
CID 79254130
2-cyano-3-[2-(trifluoromethoxy)phenyl]propanoic acid
CID 53487600

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylpropyl)-2-(trifluoromethoxy)benzene?
The IUPAC name of 1-(3-chloro-2-methylpropyl)-2-(trifluoromethoxy)benzene (CID 64664413) is 1-(3-chloro-2-methylpropyl)-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-(3-chloro-2-methylpropyl)-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1-(3-chloro-2-methylpropyl)-2-(trifluoromethoxy)benzene is CC(CCl)Cc1ccccc1OC(F)(F)F.
What is the InChIKey of 1-(3-chloro-2-methylpropyl)-2-(trifluoromethoxy)benzene?
The InChIKey is KJLWIZGMSXQKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3O/c1-8(7-12)6-9-4-2-3-5-10(9)16-11(13,14)15/h2-5,8H,6-7H2,1H3.
What are the key properties of 1-(3-chloro-2-methylpropyl)-2-(trifluoromethoxy)benzene?
1-(3-chloro-2-methylpropyl)-2-(trifluoromethoxy)benzene has a molecular weight of 252.66 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylpropyl)-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 64664413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).