4-[3-(trifluoromethyl)phenyl]spiro[chromene-2,1'-cyclohexane]

C21H19F3O — CID 134864286

IUPAC4-[3-(trifluoromethyl)phenyl]spiro[chromene-2,1'-cyclohexane]
SMILESFC(F)(F)c1cccc(C2=CC3(CCCCC3)Oc3ccccc32)c1
InChIInChI=1S/C21H19F3O/c22-21(23,24)16-8-6-7-15(13-16)18-14-20(11-4-1-5-12-20)25-19-10-3-2-9-17(18)19/h2-3,6-10,13-14H,1,4-5,11-12H2
InChIKeyKETIRLDFLJOXBI-UHFFFAOYSA-N
MW344.38 g/mol
LogP6.23
Rot. Bonds1

About 4-[3-(trifluoromethyl)phenyl]spiro[chromene-2,1'-cyclohexane]

4-[3-(trifluoromethyl)phenyl]spiro[chromene-2,1'-cyclohexane] (PubChem CID 134864286) has the molecular formula C21H19F3O and a molecular weight of 344.38 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)phenyl]spiro[chromene-2,1'-cyclohexane].

Molecular Properties

Compound Name4-[3-(trifluoromethyl)phenyl]spiro[chromene-2,1'-cyclohexane]
PubChem CID134864286
Molecular FormulaC21H19F3O
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Name4-[3-(trifluoromethyl)phenyl]spiro[chromene-2,1'-cyclohexane]
SMILESFC(F)(F)c1cccc(C2=CC3(CCCCC3)Oc3ccccc32)c1
InChIInChI=1S/C21H19F3O/c22-21(23,24)16-8-6-7-15(13-16)18-14-20(11-4-1-5-12-20)25-19-10-3-2-9-17(18)19/h2-3,6-10,13-14H,1,4-5,11-12H2
InChIKeyKETIRLDFLJOXBI-UHFFFAOYSA-N
XLogP6.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.38
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 7107
2-Biphenylyl phenyl ether
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Flavan
CID 94156
3-benzyl-3,4-dihydro-2H-chromene
CID 15331838
3(2H)-Isoflavene
CID 500460
4-(Difluoro(3,4,5-trifluorophenoxy)methyl)-3,5-difluoro-4'-propyl-1,1'-biphenyl
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Benzene, decylphenoxy-
CID 112304
1-(Benzyloxy)-2-(2-phenylethyl)benzene
CID 11973811
7-fluoro-2-(4-fluorophenyl)-4H-chromene-4-thione
CID 46231935
3-[(E)-styryl]-2H-chromene
CID 46935147
7,8-Dihydro-6H-chromeno[3,2-d]xanthene
CID 4128935

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)phenyl]spiro[chromene-2,1'-cyclohexane]?
The IUPAC name of 4-[3-(trifluoromethyl)phenyl]spiro[chromene-2,1'-cyclohexane] (CID 134864286) is 4-[3-(trifluoromethyl)phenyl]spiro[chromene-2,1'-cyclohexane].
What is the SMILES notation for 4-[3-(trifluoromethyl)phenyl]spiro[chromene-2,1'-cyclohexane]?
The canonical SMILES for 4-[3-(trifluoromethyl)phenyl]spiro[chromene-2,1'-cyclohexane] is FC(F)(F)c1cccc(C2=CC3(CCCCC3)Oc3ccccc32)c1.
What is the InChIKey of 4-[3-(trifluoromethyl)phenyl]spiro[chromene-2,1'-cyclohexane]?
The InChIKey is KETIRLDFLJOXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3O/c22-21(23,24)16-8-6-7-15(13-16)18-14-20(11-4-1-5-12-20)25-19-10-3-2-9-17(18)19/h2-3,6-10,13-14H,1,4-5,11-12H2.
What are the key properties of 4-[3-(trifluoromethyl)phenyl]spiro[chromene-2,1'-cyclohexane]?
4-[3-(trifluoromethyl)phenyl]spiro[chromene-2,1'-cyclohexane] has a molecular weight of 344.38 g/mol, XLogP of 6.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)phenyl]spiro[chromene-2,1'-cyclohexane] is sourced from PubChem (CID 134864286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).