trans-(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)cyclohexan-1-one

C22H19F7O2 — CID 11561425

IUPACtrans-(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)cyclohexan-1-one
SMILESC[C@@H](O[C@H]1CCC(=O)CC1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H19F7O2/c1-12(14-8-15(21(24,25)26)10-16(9-14)22(27,28)29)31-20-7-6-18(30)11-19(20)13-2-4-17(23)5-3-13/h2-5,8-10,12,19-20H,6-7,11H2,1H3/t12-,19?,20+/m1/s1
InChIKeyJBMZHXRXDWAWQH-UTMDMGFZSA-N
MW448.38 g/mol
LogP6.85
Rot. Bonds4

About trans-(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)cyclohexan-1-one

trans-(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)cyclohexan-1-one (PubChem CID 11561425) has the molecular formula C22H19F7O2 and a molecular weight of 448.38 g/mol. Its IUPAC name is trans-(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)cyclohexan-1-one
PubChem CID11561425
Molecular FormulaC22H19F7O2
Molecular Weight448.38 g/mol
Exact Mass448.13
IUPAC Nametrans-(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)cyclohexan-1-one
SMILESC[C@@H](O[C@H]1CCC(=O)CC1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H19F7O2/c1-12(14-8-15(21(24,25)26)10-16(9-14)22(27,28)29)31-20-7-6-18(30)11-19(20)13-2-4-17(23)5-3-13/h2-5,8-10,12,19-20H,6-7,11H2,1H3/t12-,19?,20+/m1/s1
InChIKeyJBMZHXRXDWAWQH-UTMDMGFZSA-N
XLogP6.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.38
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)cyclohexan-1-one?
The IUPAC name of trans-(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)cyclohexan-1-one (CID 11561425) is trans-(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)cyclohexan-1-one.
What is the SMILES notation for trans-(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)cyclohexan-1-one?
The canonical SMILES for trans-(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)cyclohexan-1-one is C[C@@H](O[C@H]1CCC(=O)CC1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of trans-(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)cyclohexan-1-one?
The InChIKey is JBMZHXRXDWAWQH-UTMDMGFZSA-N. The full InChI is InChI=1S/C22H19F7O2/c1-12(14-8-15(21(24,25)26)10-16(9-14)22(27,28)29)31-20-7-6-18(30)11-19(20)13-2-4-17(23)5-3-13/h2-5,8-10,12,19-20H,6-7,11H2,1H3/t12-,19?,20+/m1/s1.
What are the key properties of trans-(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)cyclohexan-1-one?
trans-(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)cyclohexan-1-one has a molecular weight of 448.38 g/mol, XLogP of 6.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)cyclohexan-1-one is sourced from PubChem (CID 11561425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).