2-[(2R,5S)-5-(3,5-difluorocyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]propan-2-ol

C13H19F2NO — CID 155132637

IUPAC2-[(2R,5S)-5-(3,5-difluorocyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]propan-2-ol
SMILESCC(C)(O)[C@H]1CC[C@@H](C2C=C(F)C=C(F)C2)N1
InChIInChI=1S/C13H19F2NO/c1-13(2,17)12-4-3-11(16-12)8-5-9(14)7-10(15)6-8/h5,7-8,11-12,16-17H,3-4,6H2,1-2H3/t8?,11-,12+/m0/s1
InChIKeyMISFKTZRTNAXCM-DAPPQGSGSA-N
MW243.30 g/mol
LogP2.60
Rot. Bonds2

About 2-[(2R,5S)-5-(3,5-difluorocyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]propan-2-ol

2-[(2R,5S)-5-(3,5-difluorocyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]propan-2-ol (PubChem CID 155132637) has the molecular formula C13H19F2NO and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-[(2R,5S)-5-(3,5-difluorocyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(2R,5S)-5-(3,5-difluorocyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]propan-2-ol
PubChem CID155132637
Molecular FormulaC13H19F2NO
Molecular Weight243.30 g/mol
Exact Mass243.14
IUPAC Name2-[(2R,5S)-5-(3,5-difluorocyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]propan-2-ol
SMILESCC(C)(O)[C@H]1CC[C@@H](C2C=C(F)C=C(F)C2)N1
InChIInChI=1S/C13H19F2NO/c1-13(2,17)12-4-3-11(16-12)8-5-9(14)7-10(15)6-8/h5,7-8,11-12,16-17H,3-4,6H2,1-2H3/t8?,11-,12+/m0/s1
InChIKeyMISFKTZRTNAXCM-DAPPQGSGSA-N
XLogP2.60
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-5-(3,5-difluorocyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]propan-2-ol?
The IUPAC name of 2-[(2R,5S)-5-(3,5-difluorocyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]propan-2-ol (CID 155132637) is 2-[(2R,5S)-5-(3,5-difluorocyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[(2R,5S)-5-(3,5-difluorocyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[(2R,5S)-5-(3,5-difluorocyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]propan-2-ol is CC(C)(O)[C@H]1CC[C@@H](C2C=C(F)C=C(F)C2)N1.
What is the InChIKey of 2-[(2R,5S)-5-(3,5-difluorocyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]propan-2-ol?
The InChIKey is MISFKTZRTNAXCM-DAPPQGSGSA-N. The full InChI is InChI=1S/C13H19F2NO/c1-13(2,17)12-4-3-11(16-12)8-5-9(14)7-10(15)6-8/h5,7-8,11-12,16-17H,3-4,6H2,1-2H3/t8?,11-,12+/m0/s1.
What are the key properties of 2-[(2R,5S)-5-(3,5-difluorocyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]propan-2-ol?
2-[(2R,5S)-5-(3,5-difluorocyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]propan-2-ol has a molecular weight of 243.30 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-5-(3,5-difluorocyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]propan-2-ol is sourced from PubChem (CID 155132637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).