6-chloro-3'-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclohexane]-4-one

C15H14ClF3O2 — CID 114672712

IUPAC6-chloro-3'-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclohexane]-4-one
SMILESO=C1CC2(CCCC(C(F)(F)F)C2)Oc2ccc(Cl)cc21
InChIInChI=1S/C15H14ClF3O2/c16-10-3-4-13-11(6-10)12(20)8-14(21-13)5-1-2-9(7-14)15(17,18)19/h3-4,6,9H,1-2,5,7-8H2
InChIKeyUACZBGCYOSUBRS-UHFFFAOYSA-N
MW318.72 g/mol
LogP4.80
Rot. Bonds

About 6-chloro-3'-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclohexane]-4-one

6-chloro-3'-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclohexane]-4-one (PubChem CID 114672712) has the molecular formula C15H14ClF3O2 and a molecular weight of 318.72 g/mol. Its IUPAC name is 6-chloro-3'-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name6-chloro-3'-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclohexane]-4-one
PubChem CID114672712
Molecular FormulaC15H14ClF3O2
Molecular Weight318.72 g/mol
Exact Mass318.06
IUPAC Name6-chloro-3'-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclohexane]-4-one
SMILESO=C1CC2(CCCC(C(F)(F)F)C2)Oc2ccc(Cl)cc21
InChIInChI=1S/C15H14ClF3O2/c16-10-3-4-13-11(6-10)12(20)8-14(21-13)5-1-2-9(7-14)15(17,18)19/h3-4,6,9H,1-2,5,7-8H2
InChIKeyUACZBGCYOSUBRS-UHFFFAOYSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.72
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3'-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 114671419
6-chloro-3'-methylspiro[3H-chromene-2,1'-cyclopentane]-4-one
CID 114672944
4'-tert-butyl-6-chlorospiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 114672988
6-chloro-1',2'-dimethylspiro[3H-chromene-2,4'-pyrrolidine]-4-one
CID 114673017
6-chloro-2'-ethylspiro[3H-chromene-2,1'-cyclopentane]-4-one
CID 114673009
1'-(adamantane-1-carbonyl)-6-chlorospiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735105
6-chloro-1'-prop-1-en-2-ylspiro[3H-chromene-2,4'-azepane]-4-one;ethane;methylcyclohexane
CID 143498134
6-methylspiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 90985582
6-fluoro-3'-methylspiro[3H-chromene-2,1'-cyclopentane]-4-one
CID 114672193
(4R)-6-methyl-3'-(trifluoromethyl)spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 104950407
6-methyl-3'-(trifluoromethyl)spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 114715200
(4S)-6-methyl-3'-(trifluoromethyl)spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-amine
CID 104946481

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3'-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclohexane]-4-one?
The IUPAC name of 6-chloro-3'-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclohexane]-4-one (CID 114672712) is 6-chloro-3'-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclohexane]-4-one.
What is the SMILES notation for 6-chloro-3'-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclohexane]-4-one?
The canonical SMILES for 6-chloro-3'-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclohexane]-4-one is O=C1CC2(CCCC(C(F)(F)F)C2)Oc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-3'-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclohexane]-4-one?
The InChIKey is UACZBGCYOSUBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3O2/c16-10-3-4-13-11(6-10)12(20)8-14(21-13)5-1-2-9(7-14)15(17,18)19/h3-4,6,9H,1-2,5,7-8H2.
What are the key properties of 6-chloro-3'-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclohexane]-4-one?
6-chloro-3'-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclohexane]-4-one has a molecular weight of 318.72 g/mol, XLogP of 4.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3'-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 114672712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).