7-[[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde

C21H20F3NO3 — CID 88565533

IUPAC7-[[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde
SMILESCC(C)Nc1ccc(COc2ccc3c(c2)OCC(C=O)=C3)cc1C(F)(F)F
InChIInChI=1S/C21H20F3NO3/c1-13(2)25-19-6-3-14(8-18(19)21(22,23)24)11-27-17-5-4-16-7-15(10-26)12-28-20(16)9-17/h3-10,13,25H,11-12H2,1-2H3
InChIKeyWSWOMHJQFMUMIM-UHFFFAOYSA-N
MW391.39 g/mol
LogP5.08
Rot. Bonds6

About 7-[[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde

7-[[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde (PubChem CID 88565533) has the molecular formula C21H20F3NO3 and a molecular weight of 391.39 g/mol. Its IUPAC name is 7-[[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde.

Molecular Properties

Compound Name7-[[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde
PubChem CID88565533
Molecular FormulaC21H20F3NO3
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Name7-[[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde
SMILESCC(C)Nc1ccc(COc2ccc3c(c2)OCC(C=O)=C3)cc1C(F)(F)F
InChIInChI=1S/C21H20F3NO3/c1-13(2)25-19-6-3-14(8-18(19)21(22,23)24)11-27-17-5-4-16-7-15(10-26)12-28-20(16)9-17/h3-10,13,25H,11-12H2,1-2H3
InChIKeyWSWOMHJQFMUMIM-UHFFFAOYSA-N
XLogP5.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.39
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde
CID 58438686
7-[[5-(trifluoromethyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]methoxy]-2H-chromene-3-carbaldehyde
CID 88565508
7-[(4-propylphenyl)methoxy]-2H-chromene-3-carbaldehyde
CID 58439114
7-[(3-bromo-4-propan-2-yloxyphenyl)methoxy]-2H-chromene-3-carbaldehyde
CID 58438827
5-fluoro-7-[[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromene-3-carbaldehyde
CID 58438920
7-[(5-ethyl-4-methylthiophen-2-yl)methoxy]-2H-chromene-3-carbaldehyde
CID 58439099
(3-formyl-2H-chromen-7-yl) methanesulfonate
CID 58439077
2-[1-[[7-[[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidin-4-yl]acetic acid
CID 88565558
7-[(2E,4Z)-2-ethynyl-5-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dienoxy]-2H-chromene-3-carbaldehyde
CID 162544025
5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde
CID 58438683
1-[[7-[[4-cyclopropyloxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid
CID 76786476
8-methyl-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde
CID 58438838

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde?
The IUPAC name of 7-[[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde (CID 88565533) is 7-[[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde.
What is the SMILES notation for 7-[[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde?
The canonical SMILES for 7-[[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde is CC(C)Nc1ccc(COc2ccc3c(c2)OCC(C=O)=C3)cc1C(F)(F)F.
What is the InChIKey of 7-[[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde?
The InChIKey is WSWOMHJQFMUMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO3/c1-13(2)25-19-6-3-14(8-18(19)21(22,23)24)11-27-17-5-4-16-7-15(10-26)12-28-20(16)9-17/h3-10,13,25H,11-12H2,1-2H3.
What are the key properties of 7-[[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde?
7-[[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde has a molecular weight of 391.39 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromene-3-carbaldehyde is sourced from PubChem (CID 88565533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).