1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-(4-fluorophenyl)-4-methylpyrrolidin-3-yl]phenyl]propan-2-ol

C20H18F7NO — CID 134498549

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-(4-fluorophenyl)-4-methylpyrrolidin-3-yl]phenyl]propan-2-ol
SMILESC[C@]1(c2ccc(F)cc2)CNC[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H18F7NO/c1-17(13-6-8-15(21)9-7-13)11-28-10-16(17)12-2-4-14(5-3-12)18(29,19(22,23)24)20(25,26)27/h2-9,16,28-29H,10-11H2,1H3/t16-,17+/m0/s1
InChIKeyAQIGEHOXFFQUJQ-DLBZAZTESA-N
MW421.36 g/mol
LogP4.78
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-(4-fluorophenyl)-4-methylpyrrolidin-3-yl]phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-(4-fluorophenyl)-4-methylpyrrolidin-3-yl]phenyl]propan-2-ol (PubChem CID 134498549) has the molecular formula C20H18F7NO and a molecular weight of 421.36 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-(4-fluorophenyl)-4-methylpyrrolidin-3-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-(4-fluorophenyl)-4-methylpyrrolidin-3-yl]phenyl]propan-2-ol
PubChem CID134498549
Molecular FormulaC20H18F7NO
Molecular Weight421.36 g/mol
Exact Mass421.13
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-(4-fluorophenyl)-4-methylpyrrolidin-3-yl]phenyl]propan-2-ol
SMILESC[C@]1(c2ccc(F)cc2)CNC[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H18F7NO/c1-17(13-6-8-15(21)9-7-13)11-28-10-16(17)12-2-4-14(5-3-12)18(29,19(22,23)24)20(25,26)27/h2-9,16,28-29H,10-11H2,1H3/t16-,17+/m0/s1
InChIKeyAQIGEHOXFFQUJQ-DLBZAZTESA-N
XLogP4.78
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-(4-fluorophenyl)-4-methylpyrrolidin-3-yl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-(4-fluorophenyl)-4-methylpyrrolidin-3-yl]phenyl]propan-2-ol (CID 134498549) is 1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-(4-fluorophenyl)-4-methylpyrrolidin-3-yl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-(4-fluorophenyl)-4-methylpyrrolidin-3-yl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-(4-fluorophenyl)-4-methylpyrrolidin-3-yl]phenyl]propan-2-ol is C[C@]1(c2ccc(F)cc2)CNC[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-(4-fluorophenyl)-4-methylpyrrolidin-3-yl]phenyl]propan-2-ol?
The InChIKey is AQIGEHOXFFQUJQ-DLBZAZTESA-N. The full InChI is InChI=1S/C20H18F7NO/c1-17(13-6-8-15(21)9-7-13)11-28-10-16(17)12-2-4-14(5-3-12)18(29,19(22,23)24)20(25,26)27/h2-9,16,28-29H,10-11H2,1H3/t16-,17+/m0/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-(4-fluorophenyl)-4-methylpyrrolidin-3-yl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-(4-fluorophenyl)-4-methylpyrrolidin-3-yl]phenyl]propan-2-ol has a molecular weight of 421.36 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-(4-fluorophenyl)-4-methylpyrrolidin-3-yl]phenyl]propan-2-ol is sourced from PubChem (CID 134498549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).