[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate

C16H21F3O2 — CID 71672718

IUPAC[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCC(C)(C)CC(C)(C)c1ccc(OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H21F3O2/c1-14(2,3)10-15(4,5)11-6-8-12(9-7-11)21-13(20)16(17,18)19/h6-9H,10H2,1-5H3
InChIKeyMFTVUDOHSREJKG-UHFFFAOYSA-N
MW302.34 g/mol
LogP4.87
Rot. Bonds3

About [4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate

[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 71672718) has the molecular formula C16H21F3O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is [4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate
PubChem CID71672718
Molecular FormulaC16H21F3O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCC(C)(C)CC(C)(C)c1ccc(OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H21F3O2/c1-14(2,3)10-15(4,5)11-6-8-12(9-7-11)21-13(20)16(17,18)19/h6-9H,10H2,1-5H3
InChIKeyMFTVUDOHSREJKG-UHFFFAOYSA-N
XLogP4.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 54.87
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

[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis(trifluoromethyl)butanoate
CID 71671870
bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] hexanedioate
CID 71386574
1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one
CID 43411675
bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis[(3-tert-butyl-5-hydroxyphenyl)methyl]propanedioate
CID 23302106
trifluoromethylsulfonyl trifluoromethanesulfonate;4-(2,4,4-trimethylpentan-2-yl)phenol;[4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate
CID 160617511
1-(1,1,2,2-tetrafluoroethoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 15514819
3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 16778263
[4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[2-methyl-5-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonylamino]phenyl]carbamate
CID 67180291
1-phosphorosooxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 174932770
3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid
CID 97036311
2-chloro-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetic acid
CID 141317147
1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]ethanone
CID 117336917

Frequently Asked Questions

What is the IUPAC name of [4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate (CID 71672718) is [4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate is CC(C)(C)CC(C)(C)c1ccc(OC(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is MFTVUDOHSREJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O2/c1-14(2,3)10-15(4,5)11-6-8-12(9-7-11)21-13(20)16(17,18)19/h6-9H,10H2,1-5H3.
What are the key properties of [4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate?
[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 302.34 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 71672718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).