1-[4-(2-methylpropyl)phenyl]ethyl 2,2,2-trifluoroacetate

C14H17F3O2 — CID 132580322

IUPAC1-[4-(2-methylpropyl)phenyl]ethyl 2,2,2-trifluoroacetate
SMILESCC(C)Cc1ccc(C(C)OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)19-13(18)14(15,16)17/h4-7,9-10H,8H2,1-3H3
InChIKeyYHBASFVWIPGHPR-UHFFFAOYSA-N
MW274.28 g/mol
LogP4.05
Rot. Bonds4

About 1-[4-(2-methylpropyl)phenyl]ethyl 2,2,2-trifluoroacetate

1-[4-(2-methylpropyl)phenyl]ethyl 2,2,2-trifluoroacetate (PubChem CID 132580322) has the molecular formula C14H17F3O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-[4-(2-methylpropyl)phenyl]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[4-(2-methylpropyl)phenyl]ethyl 2,2,2-trifluoroacetate
PubChem CID132580322
Molecular FormulaC14H17F3O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Name1-[4-(2-methylpropyl)phenyl]ethyl 2,2,2-trifluoroacetate
SMILESCC(C)Cc1ccc(C(C)OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)19-13(18)14(15,16)17/h4-7,9-10H,8H2,1-3H3
InChIKeyYHBASFVWIPGHPR-UHFFFAOYSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
ethane;3-[4-(2-methylpropyl)phenyl]butan-2-one
CID 144564568
CID 175760114
CID 175760114
Ibuprofen (sodium)
CID 45052535
(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]acetic acid
CID 45117198
1-(2-methylpropyl)-4-[1-[4-(2-methylpropyl)phenyl]ethyl]benzene
CID 11044622
3-methyl-2-[4-(2-methylpropyl)phenyl]butanoic acid
CID 45117186
3,3,3-trifluoro-N-methyl-1-[4-(2-methylpropyl)phenyl]propan-1-amine
CID 43480587
2-[4-(2-methylpropyl)phenyl]propyl acetate
CID 12905360
tert-butyl N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamate
CID 10516674
benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 166440077
(2-hydrazinyl-2-oxoethyl) (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 70810306

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpropyl)phenyl]ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 1-[4-(2-methylpropyl)phenyl]ethyl 2,2,2-trifluoroacetate (CID 132580322) is 1-[4-(2-methylpropyl)phenyl]ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[4-(2-methylpropyl)phenyl]ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-[4-(2-methylpropyl)phenyl]ethyl 2,2,2-trifluoroacetate is CC(C)Cc1ccc(C(C)OC(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(2-methylpropyl)phenyl]ethyl 2,2,2-trifluoroacetate?
The InChIKey is YHBASFVWIPGHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)19-13(18)14(15,16)17/h4-7,9-10H,8H2,1-3H3.
What are the key properties of 1-[4-(2-methylpropyl)phenyl]ethyl 2,2,2-trifluoroacetate?
1-[4-(2-methylpropyl)phenyl]ethyl 2,2,2-trifluoroacetate has a molecular weight of 274.28 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropyl)phenyl]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 132580322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).