[2-chloro-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate

C13H14ClF3O2 — CID 90868666

IUPAC[2-chloro-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)Oc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H14ClF3O2/c1-12(2,3)7-11(18)19-10-5-4-8(6-9(10)14)13(15,16)17/h4-6H,7H2,1-3H3
InChIKeyJBNUGMRBVYHDFS-UHFFFAOYSA-N
MW294.70 g/mol
LogP4.70
Rot. Bonds2

About [2-chloro-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate

[2-chloro-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate (PubChem CID 90868666) has the molecular formula C13H14ClF3O2 and a molecular weight of 294.70 g/mol. Its IUPAC name is [2-chloro-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[2-chloro-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate
PubChem CID90868666
Molecular FormulaC13H14ClF3O2
Molecular Weight294.70 g/mol
Exact Mass294.06
IUPAC Name[2-chloro-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)Oc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H14ClF3O2/c1-12(2,3)7-11(18)19-10-5-4-8(6-9(10)14)13(15,16)17/h4-6H,7H2,1-3H3
InChIKeyJBNUGMRBVYHDFS-UHFFFAOYSA-N
XLogP4.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-chloro-4-(trifluoromethyl)phenyl] carbamate
CID 68755563
2-chloro-1-propan-2-yloxy-4-(trifluoromethyl)benzene
CID 124704375
1-(4-tert-butylphenoxy)-2-chloro-4-(trifluoromethyl)benzene
CID 70799689
ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]acetate
CID 146013675
bis[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-hydroxy-3-methylbutoxy]-oxophosphanium
CID 88670990
methyl 6-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxypyridine-2-carboxylate
CID 142574536
ethyl 2-(3-chloro-4-propan-2-yloxyphenyl)-2-fluoropropanoate
CID 105426766
(Z)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
CID 70608647
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
CID 54400274
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoyl chloride
CID 13237071
(4-tert-butyl-2-chlorophenyl) N,N-dimethylcarbamate
CID 102226653
1-[2-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]ethanone
CID 20571965

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate?
The IUPAC name of [2-chloro-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate (CID 90868666) is [2-chloro-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [2-chloro-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate?
The canonical SMILES for [2-chloro-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate is CC(C)(C)CC(=O)Oc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-chloro-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate?
The InChIKey is JBNUGMRBVYHDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3O2/c1-12(2,3)7-11(18)19-10-5-4-8(6-9(10)14)13(15,16)17/h4-6H,7H2,1-3H3.
What are the key properties of [2-chloro-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate?
[2-chloro-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate has a molecular weight of 294.70 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 90868666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).