1-[2-(trifluoromethyl)phenyl]ethyl 4-(dimethylamino)-3-methylbenzoate

C19H20F3NO2 — CID 130428029

IUPAC1-[2-(trifluoromethyl)phenyl]ethyl 4-(dimethylamino)-3-methylbenzoate
SMILESCc1cc(C(=O)OC(C)c2ccccc2C(F)(F)F)ccc1N(C)C
InChIInChI=1S/C19H20F3NO2/c1-12-11-14(9-10-17(12)23(3)4)18(24)25-13(2)15-7-5-6-8-16(15)19(20,21)22/h5-11,13H,1-4H3
InChIKeyPKDYHFMQDPFEDU-UHFFFAOYSA-N
MW351.37 g/mol
LogP5.00
Rot. Bonds4

About 1-[2-(trifluoromethyl)phenyl]ethyl 4-(dimethylamino)-3-methylbenzoate

1-[2-(trifluoromethyl)phenyl]ethyl 4-(dimethylamino)-3-methylbenzoate (PubChem CID 130428029) has the molecular formula C19H20F3NO2 and a molecular weight of 351.37 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)phenyl]ethyl 4-(dimethylamino)-3-methylbenzoate.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)phenyl]ethyl 4-(dimethylamino)-3-methylbenzoate
PubChem CID130428029
Molecular FormulaC19H20F3NO2
Molecular Weight351.37 g/mol
Exact Mass351.14
IUPAC Name1-[2-(trifluoromethyl)phenyl]ethyl 4-(dimethylamino)-3-methylbenzoate
SMILESCc1cc(C(=O)OC(C)c2ccccc2C(F)(F)F)ccc1N(C)C
InChIInChI=1S/C19H20F3NO2/c1-12-11-14(9-10-17(12)23(3)4)18(24)25-13(2)15-7-5-6-8-16(15)19(20,21)22/h5-11,13H,1-4H3
InChIKeyPKDYHFMQDPFEDU-UHFFFAOYSA-N
XLogP5.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(trifluoromethyl)phenyl]ethyl hydrogen carbonate
CID 67316617
2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid
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CID 157336379
1-[2-(trifluoromethyl)phenyl]ethyl trifluoromethanesulfonate
CID 102621523
[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl] carbamate
CID 175527175
[(2R,3R)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-aminopropanoate
CID 139473117
1-(2-chlorophenyl)ethyl 1,3-benzodioxole-5-carboxylate
CID 18081790
[(1S)-1-(2-chlorophenyl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841856
1-(dimethylamino)-1-[2-(trifluoromethyl)phenyl]propan-2-one
CID 67726299
methyl N-[2-methyl-5-[(E)-C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate
CID 58308793
methyl 4-bromo-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate
CID 57385522
[1-(N-methylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 6915166

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)phenyl]ethyl 4-(dimethylamino)-3-methylbenzoate?
The IUPAC name of 1-[2-(trifluoromethyl)phenyl]ethyl 4-(dimethylamino)-3-methylbenzoate (CID 130428029) is 1-[2-(trifluoromethyl)phenyl]ethyl 4-(dimethylamino)-3-methylbenzoate.
What is the SMILES notation for 1-[2-(trifluoromethyl)phenyl]ethyl 4-(dimethylamino)-3-methylbenzoate?
The canonical SMILES for 1-[2-(trifluoromethyl)phenyl]ethyl 4-(dimethylamino)-3-methylbenzoate is Cc1cc(C(=O)OC(C)c2ccccc2C(F)(F)F)ccc1N(C)C.
What is the InChIKey of 1-[2-(trifluoromethyl)phenyl]ethyl 4-(dimethylamino)-3-methylbenzoate?
The InChIKey is PKDYHFMQDPFEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO2/c1-12-11-14(9-10-17(12)23(3)4)18(24)25-13(2)15-7-5-6-8-16(15)19(20,21)22/h5-11,13H,1-4H3.
What are the key properties of 1-[2-(trifluoromethyl)phenyl]ethyl 4-(dimethylamino)-3-methylbenzoate?
1-[2-(trifluoromethyl)phenyl]ethyl 4-(dimethylamino)-3-methylbenzoate has a molecular weight of 351.37 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)phenyl]ethyl 4-(dimethylamino)-3-methylbenzoate is sourced from PubChem (CID 130428029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).