[3-(trifluoromethyl)phenyl]methyl 3,4-dihydro-2H-chromene-3-carboxylate

C18H15F3O3 — CID 55441675

IUPAC[3-(trifluoromethyl)phenyl]methyl 3,4-dihydro-2H-chromene-3-carboxylate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)C1COc2ccccc2C1
InChIInChI=1S/C18H15F3O3/c19-18(20,21)15-6-3-4-12(8-15)10-24-17(22)14-9-13-5-1-2-7-16(13)23-11-14/h1-8,14H,9-11H2
InChIKeyMIBPFQAHEYGIOO-UHFFFAOYSA-N
MW336.31 g/mol
LogP4.00
Rot. Bonds3

About [3-(trifluoromethyl)phenyl]methyl 3,4-dihydro-2H-chromene-3-carboxylate

[3-(trifluoromethyl)phenyl]methyl 3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 55441675) has the molecular formula C18H15F3O3 and a molecular weight of 336.31 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID55441675
Molecular FormulaC18H15F3O3
Molecular Weight336.31 g/mol
Exact Mass336.10
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 3,4-dihydro-2H-chromene-3-carboxylate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)C1COc2ccccc2C1
InChIInChI=1S/C18H15F3O3/c19-18(20,21)15-6-3-4-12(8-15)10-24-17(22)14-9-13-5-1-2-7-16(13)23-11-14/h1-8,14H,9-11H2
InChIKeyMIBPFQAHEYGIOO-UHFFFAOYSA-N
XLogP4.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9381650
propyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 60731106
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638836
[3-(trifluoromethyl)phenyl]methyl 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 55320533
[3-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxymethyl]phenyl]methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2107092
ethyl 3-(3,4-dihydro-2H-chromen-3-yl)-2,2-difluoro-3-oxopropanoate
CID 65403837
(2,3-dichlorophenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9245021
3,4-dihydro-2H-chromene-3-carboxylic acid
CID 162072408
1-(3,4-dihydro-2H-chromen-3-yl)-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 126781918
[3-(trifluoromethyl)phenyl]methyl (2R,4S)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 90353891
(3R)-N-benzyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 9243365
[3-(trifluoromethyl)phenyl]methyl 2-[(3S)-oxolan-3-yl]oxyacetate
CID 166323892

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 3,4-dihydro-2H-chromene-3-carboxylate (CID 55441675) is [3-(trifluoromethyl)phenyl]methyl 3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 3,4-dihydro-2H-chromene-3-carboxylate is O=C(OCc1cccc(C(F)(F)F)c1)C1COc2ccccc2C1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is MIBPFQAHEYGIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O3/c19-18(20,21)15-6-3-4-12(8-15)10-24-17(22)14-9-13-5-1-2-7-16(13)23-11-14/h1-8,14H,9-11H2.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 3,4-dihydro-2H-chromene-3-carboxylate?
[3-(trifluoromethyl)phenyl]methyl 3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 336.31 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 55441675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).