1-[2-(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]-2-methylbenzene

C14H18ClF3O — CID 66048153

IUPAC1-[2-(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]-2-methylbenzene
SMILESCc1ccccc1CC(CCl)CCOCC(F)(F)F
InChIInChI=1S/C14H18ClF3O/c1-11-4-2-3-5-13(11)8-12(9-15)6-7-19-10-14(16,17)18/h2-5,12H,6-10H2,1H3
InChIKeyOLFHXFKSKDYDOD-UHFFFAOYSA-N
MW294.74 g/mol
LogP4.36
Rot. Bonds7

About 1-[2-(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]-2-methylbenzene

1-[2-(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]-2-methylbenzene (PubChem CID 66048153) has the molecular formula C14H18ClF3O and a molecular weight of 294.74 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]-2-methylbenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]-2-methylbenzene
PubChem CID66048153
Molecular FormulaC14H18ClF3O
Molecular Weight294.74 g/mol
Exact Mass294.10
IUPAC Name1-[2-(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]-2-methylbenzene
SMILESCc1ccccc1CC(CCl)CCOCC(F)(F)F
InChIInChI=1S/C14H18ClF3O/c1-11-4-2-3-5-13(11)8-12(9-15)6-7-19-10-14(16,17)18/h2-5,12H,6-10H2,1H3
InChIKeyOLFHXFKSKDYDOD-UHFFFAOYSA-N
XLogP4.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-ol
CID 55095136
1-[2-(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]-3-methylbenzene
CID 66048783
2-[(2-chlorophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 62514759
N-tert-butyl-2-[(2-methylphenyl)methyl]-4-propoxybutan-1-amine
CID 106456722
1-chloro-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene
CID 66049897
1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methylbenzene
CID 66034591
1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 113229487
1-(chloromethyl)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 112613319
1-bromo-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene
CID 66049032
1-[2-(chloromethyl)-4-propan-2-ylsulfonylbutyl]-2-methylbenzene
CID 106734538
N-methyl-N-[(2-methylphenyl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 86829390
1-[2-(chloromethyl)-3-(cyclopropylmethoxy)propyl]-2-methylbenzene
CID 106931346

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]-2-methylbenzene?
The IUPAC name of 1-[2-(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]-2-methylbenzene (CID 66048153) is 1-[2-(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]-2-methylbenzene.
What is the SMILES notation for 1-[2-(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]-2-methylbenzene?
The canonical SMILES for 1-[2-(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]-2-methylbenzene is Cc1ccccc1CC(CCl)CCOCC(F)(F)F.
What is the InChIKey of 1-[2-(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]-2-methylbenzene?
The InChIKey is OLFHXFKSKDYDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3O/c1-11-4-2-3-5-13(11)8-12(9-15)6-7-19-10-14(16,17)18/h2-5,12H,6-10H2,1H3.
What are the key properties of 1-[2-(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]-2-methylbenzene?
1-[2-(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]-2-methylbenzene has a molecular weight of 294.74 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]-2-methylbenzene is sourced from PubChem (CID 66048153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).