cis-(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylcyclopentan-1-one

C21H17F7O2 — CID 134499172

IUPACcis-(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylcyclopentan-1-one
SMILESC[C@]1(c2ccc(F)cc2)CC(=O)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H17F7O2/c1-18(13-6-8-15(22)9-7-13)11-16(29)10-17(18)12-2-4-14(5-3-12)19(30,20(23,24)25)21(26,27)28/h2-9,17,30H,10-11H2,1H3/t17-,18+/m0/s1
InChIKeySMLFETAQOBRHPY-ZWKOTPCHSA-N
MW434.35 g/mol
LogP5.54
Rot. Bonds3

About cis-(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylcyclopentan-1-one

cis-(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylcyclopentan-1-one (PubChem CID 134499172) has the molecular formula C21H17F7O2 and a molecular weight of 434.35 g/mol. Its IUPAC name is cis-(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylcyclopentan-1-one.

Molecular Properties

Compound Namecis-(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylcyclopentan-1-one
PubChem CID134499172
Molecular FormulaC21H17F7O2
Molecular Weight434.35 g/mol
Exact Mass434.11
IUPAC Namecis-(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylcyclopentan-1-one
SMILESC[C@]1(c2ccc(F)cc2)CC(=O)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H17F7O2/c1-18(13-6-8-15(22)9-7-13)11-16(29)10-17(18)12-2-4-14(5-3-12)19(30,20(23,24)25)21(26,27)28/h2-9,17,30H,10-11H2,1H3/t17-,18+/m0/s1
InChIKeySMLFETAQOBRHPY-ZWKOTPCHSA-N
XLogP5.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.35
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylcyclopentan-1-one?
The IUPAC name of cis-(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylcyclopentan-1-one (CID 134499172) is cis-(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylcyclopentan-1-one.
What is the SMILES notation for cis-(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylcyclopentan-1-one?
The canonical SMILES for cis-(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylcyclopentan-1-one is C[C@]1(c2ccc(F)cc2)CC(=O)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of cis-(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylcyclopentan-1-one?
The InChIKey is SMLFETAQOBRHPY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H17F7O2/c1-18(13-6-8-15(22)9-7-13)11-16(29)10-17(18)12-2-4-14(5-3-12)19(30,20(23,24)25)21(26,27)28/h2-9,17,30H,10-11H2,1H3/t17-,18+/m0/s1.
What are the key properties of cis-(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylcyclopentan-1-one?
cis-(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylcyclopentan-1-one has a molecular weight of 434.35 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylcyclopentan-1-one is sourced from PubChem (CID 134499172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).