3-[(2R)-2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one

C15H14ClF3O2 — CID 122573547

IUPAC3-[(2R)-2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one
SMILESO=C1C=C(C[C@@](O)(c2ccc(Cl)cc2)C(F)(F)F)CCC1
InChIInChI=1S/C15H14ClF3O2/c16-12-6-4-11(5-7-12)14(21,15(17,18)19)9-10-2-1-3-13(20)8-10/h4-8,21H,1-3,9H2/t14-/m1/s1
InChIKeyRZZBOHMDQSOGHH-CQSZACIVSA-N
MW318.72 g/mol
LogP4.16
Rot. Bonds3

About 3-[(2R)-2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one

3-[(2R)-2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one (PubChem CID 122573547) has the molecular formula C15H14ClF3O2 and a molecular weight of 318.72 g/mol. Its IUPAC name is 3-[(2R)-2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(2R)-2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one
PubChem CID122573547
Molecular FormulaC15H14ClF3O2
Molecular Weight318.72 g/mol
Exact Mass318.06
IUPAC Name3-[(2R)-2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one
SMILESO=C1C=C(C[C@@](O)(c2ccc(Cl)cc2)C(F)(F)F)CCC1
InChIInChI=1S/C15H14ClF3O2/c16-12-6-4-11(5-7-12)14(21,15(17,18)19)9-10-2-1-3-13(20)8-10/h4-8,21H,1-3,9H2/t14-/m1/s1
InChIKeyRZZBOHMDQSOGHH-CQSZACIVSA-N
XLogP4.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.72
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Cyclohexanone, 2-(p-chloro-alpha-hydroxybenzyl)-
CID 3045878
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2-(2-Chlorophenyl)-2-hydroxycyclohexan-1-one
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(5R)-5-(4-chlorophenyl)-3-[3-(hydroxymethyl)phenyl]cyclohex-2-en-1-one
CID 44143791
5-(4-Chlorophenyl)-3-hydroxycyclohex-2-en-1-one
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CID 5333416
4-[4-(4-Chlorophenyl)-4-hydroxycyclohexyl]-1-(4-fluorophenyl)butan-1-one
CID 44354626
4'-Chloro-alpha,alpha-difluoro-beta-hydroxy-beta-phenylpropiophenone
CID 10979379
4-Chloro-(2-hydroxyhexafluoroisopropyl)benzene
CID 519744
2-Chloro-1,1-bis(4-chlorophenyl)-2,2-difluoroethanol
CID 238344
4-(4-Chlorophenyl)-5-hydroxycyclohexa-3,5-diene-1,2-dione
CID 51041913
2-[(4-Chlorophenyl)-hydroxymethyl]pent-1-en-3-one
CID 56840039

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one?
The IUPAC name of 3-[(2R)-2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one (CID 122573547) is 3-[(2R)-2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[(2R)-2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-[(2R)-2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one is O=C1C=C(C[C@@](O)(c2ccc(Cl)cc2)C(F)(F)F)CCC1.
What is the InChIKey of 3-[(2R)-2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one?
The InChIKey is RZZBOHMDQSOGHH-CQSZACIVSA-N. The full InChI is InChI=1S/C15H14ClF3O2/c16-12-6-4-11(5-7-12)14(21,15(17,18)19)9-10-2-1-3-13(20)8-10/h4-8,21H,1-3,9H2/t14-/m1/s1.
What are the key properties of 3-[(2R)-2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one?
3-[(2R)-2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one has a molecular weight of 318.72 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one is sourced from PubChem (CID 122573547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).