(3-chloro-5,5,5-trifluoro-3-methylpentoxy)methylbenzene

C13H16ClF3O — CID 162621053

IUPAC(3-chloro-5,5,5-trifluoro-3-methylpentoxy)methylbenzene
SMILESCC(Cl)(CCOCc1ccccc1)CC(F)(F)F
InChIInChI=1S/C13H16ClF3O/c1-12(14,10-13(15,16)17)7-8-18-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyCNPWEEPTFYNADX-UHFFFAOYSA-N
MW280.72 g/mol
LogP4.54
Rot. Bonds6

About (3-chloro-5,5,5-trifluoro-3-methylpentoxy)methylbenzene

(3-chloro-5,5,5-trifluoro-3-methylpentoxy)methylbenzene (PubChem CID 162621053) has the molecular formula C13H16ClF3O and a molecular weight of 280.72 g/mol. Its IUPAC name is (3-chloro-5,5,5-trifluoro-3-methylpentoxy)methylbenzene.

Molecular Properties

Compound Name(3-chloro-5,5,5-trifluoro-3-methylpentoxy)methylbenzene
PubChem CID162621053
Molecular FormulaC13H16ClF3O
Molecular Weight280.72 g/mol
Exact Mass280.08
IUPAC Name(3-chloro-5,5,5-trifluoro-3-methylpentoxy)methylbenzene
SMILESCC(Cl)(CCOCc1ccccc1)CC(F)(F)F
InChIInChI=1S/C13H16ClF3O/c1-12(14,10-13(15,16)17)7-8-18-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyCNPWEEPTFYNADX-UHFFFAOYSA-N
XLogP4.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 54.54
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

(3-methyl-3-phenoxybutoxy)methylbenzene
CID 59317010
2-(2,2,2-trifluoroethoxy)ethoxymethylbenzene
CID 14221122
2-methyl-4-phenylmethoxybutane-1,2-diamine
CID 90114043
2-(3,3-difluoro-5-phenylmethoxypentoxy)ethanol
CID 138693605
2-(trifluoromethoxy)ethoxymethylbenzene
CID 154682514
N,2-dimethyl-N-(2-phenylmethoxyethyl)propan-2-amine
CID 23381577
N,2,2-trimethyl-4-phenylmethoxybutan-1-amine;hydrochloride
CID 122240236
(3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene
CID 162539468
[2-(acetyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] acetate
CID 54119592
2-methyl-6-phenylmethoxyhexan-2-ol
CID 130681536
2,2,2-trifluoro-N-(2-phenylmethoxyethyl)-N-(2,2,2-trifluoroethyl)ethanamine
CID 87162454
2-fluoro-2-methyl-3-phenylmethoxypropanal
CID 14267601

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5,5,5-trifluoro-3-methylpentoxy)methylbenzene?
The IUPAC name of (3-chloro-5,5,5-trifluoro-3-methylpentoxy)methylbenzene (CID 162621053) is (3-chloro-5,5,5-trifluoro-3-methylpentoxy)methylbenzene.
What is the SMILES notation for (3-chloro-5,5,5-trifluoro-3-methylpentoxy)methylbenzene?
The canonical SMILES for (3-chloro-5,5,5-trifluoro-3-methylpentoxy)methylbenzene is CC(Cl)(CCOCc1ccccc1)CC(F)(F)F.
What is the InChIKey of (3-chloro-5,5,5-trifluoro-3-methylpentoxy)methylbenzene?
The InChIKey is CNPWEEPTFYNADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3O/c1-12(14,10-13(15,16)17)7-8-18-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3.
What are the key properties of (3-chloro-5,5,5-trifluoro-3-methylpentoxy)methylbenzene?
(3-chloro-5,5,5-trifluoro-3-methylpentoxy)methylbenzene has a molecular weight of 280.72 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5,5,5-trifluoro-3-methylpentoxy)methylbenzene is sourced from PubChem (CID 162621053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).