(2R)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]cyclooctan-1-one

C17H18F6O2 — CID 53348860

IUPAC(2R)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]cyclooctan-1-one
SMILESO=C1CCCCCC[C@@H]1[C@@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H18F6O2/c18-16(19,20)11-7-10(8-12(9-11)17(21,22)23)15(25)13-5-3-1-2-4-6-14(13)24/h7-9,13,15,25H,1-6H2/t13-,15-/m0/s1
InChIKeyDZDQCUCRUVRIBP-ZFWWWQNUSA-N
MW368.32 g/mol
LogP5.30
Rot. Bonds2

About (2R)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]cyclooctan-1-one

(2R)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]cyclooctan-1-one (PubChem CID 53348860) has the molecular formula C17H18F6O2 and a molecular weight of 368.32 g/mol. Its IUPAC name is (2R)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]cyclooctan-1-one.

Molecular Properties

Compound Name(2R)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]cyclooctan-1-one
PubChem CID53348860
Molecular FormulaC17H18F6O2
Molecular Weight368.32 g/mol
Exact Mass368.12
IUPAC Name(2R)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]cyclooctan-1-one
SMILESO=C1CCCCCC[C@@H]1[C@@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H18F6O2/c18-16(19,20)11-7-10(8-12(9-11)17(21,22)23)15(25)13-5-3-1-2-4-6-14(13)24/h7-9,13,15,25H,1-6H2/t13-,15-/m0/s1
InChIKeyDZDQCUCRUVRIBP-ZFWWWQNUSA-N
XLogP5.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.32
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]cyclooctan-1-one?
The IUPAC name of (2R)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]cyclooctan-1-one (CID 53348860) is (2R)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]cyclooctan-1-one.
What is the SMILES notation for (2R)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]cyclooctan-1-one?
The canonical SMILES for (2R)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]cyclooctan-1-one is O=C1CCCCCC[C@@H]1[C@@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2R)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]cyclooctan-1-one?
The InChIKey is DZDQCUCRUVRIBP-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H18F6O2/c18-16(19,20)11-7-10(8-12(9-11)17(21,22)23)15(25)13-5-3-1-2-4-6-14(13)24/h7-9,13,15,25H,1-6H2/t13-,15-/m0/s1.
What are the key properties of (2R)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]cyclooctan-1-one?
(2R)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]cyclooctan-1-one has a molecular weight of 368.32 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]cyclooctan-1-one is sourced from PubChem (CID 53348860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).