1-(cyclohexa-1,5-dien-1-ylmethyl)-4,4-difluoropyrrolidin-3-ol;ethane

C13H21F2NO — CID 142350734

IUPAC1-(cyclohexa-1,5-dien-1-ylmethyl)-4,4-difluoropyrrolidin-3-ol;ethane
SMILESCC.OC1CN(CC2=CCCC=C2)CC1(F)F
InChIInChI=1S/C11H15F2NO.C2H6/c12-11(13)8-14(7-10(11)15)6-9-4-2-1-3-5-9;1-2/h2,4-5,10,15H,1,3,6-8H2;1-2H3
InChIKeyKFQUKCAYORBQHJ-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.60
Rot. Bonds2

About 1-(cyclohexa-1,5-dien-1-ylmethyl)-4,4-difluoropyrrolidin-3-ol;ethane

1-(cyclohexa-1,5-dien-1-ylmethyl)-4,4-difluoropyrrolidin-3-ol;ethane (PubChem CID 142350734) has the molecular formula C13H21F2NO and a molecular weight of 245.31 g/mol. Its IUPAC name is 1-(cyclohexa-1,5-dien-1-ylmethyl)-4,4-difluoropyrrolidin-3-ol;ethane.

Molecular Properties

Compound Name1-(cyclohexa-1,5-dien-1-ylmethyl)-4,4-difluoropyrrolidin-3-ol;ethane
PubChem CID142350734
Molecular FormulaC13H21F2NO
Molecular Weight245.31 g/mol
Exact Mass245.16
IUPAC Name1-(cyclohexa-1,5-dien-1-ylmethyl)-4,4-difluoropyrrolidin-3-ol;ethane
SMILESCC.OC1CN(CC2=CCCC=C2)CC1(F)F
InChIInChI=1S/C11H15F2NO.C2H6/c12-11(13)8-14(7-10(11)15)6-9-4-2-1-3-5-9;1-2/h2,4-5,10,15H,1,3,6-8H2;1-2H3
InChIKeyKFQUKCAYORBQHJ-UHFFFAOYSA-N
XLogP2.60
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(Cyclohexa-1,5-dien-1-ylmethyl)-4,4-difluoropyrrolidin-3-ol
CID 142350666
[4,4-difluoro-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]pyrrolidin-3-yl]oxy thiohypoiodite;ethane
CID 142350691
(3R)-1-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)pyrrolidin-3-ol
CID 163737034
[4,4-difluoro-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]pyrrolidin-3-yl]oxy thiohypoiodite
CID 142350692
(3R)-1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidin-3-ol
CID 68025517
1-(Cyclohexa-1,5-dien-1-ylmethyl)pyrrolidin-3-ol
CID 77395022
1-(2,6-Dimethylhepta-2,4-dienyl)pyrrolidin-3-ol
CID 123870066
1-[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-ol;ethane
CID 142428230
1-[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-ol
CID 142428231
ethane;1-[5-ethenyl-4-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]propan-2-ol
CID 142428381
Ethane;1-[(6-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-ol
CID 142839816
ethane;1-[(2E)-2-ethenylpenta-2,4-dienyl]pyrrolidin-3-ol
CID 143992014

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-4,4-difluoropyrrolidin-3-ol;ethane?
The IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-4,4-difluoropyrrolidin-3-ol;ethane (CID 142350734) is 1-(cyclohexa-1,5-dien-1-ylmethyl)-4,4-difluoropyrrolidin-3-ol;ethane.
What is the SMILES notation for 1-(cyclohexa-1,5-dien-1-ylmethyl)-4,4-difluoropyrrolidin-3-ol;ethane?
The canonical SMILES for 1-(cyclohexa-1,5-dien-1-ylmethyl)-4,4-difluoropyrrolidin-3-ol;ethane is CC.OC1CN(CC2=CCCC=C2)CC1(F)F.
What is the InChIKey of 1-(cyclohexa-1,5-dien-1-ylmethyl)-4,4-difluoropyrrolidin-3-ol;ethane?
The InChIKey is KFQUKCAYORBQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO.C2H6/c12-11(13)8-14(7-10(11)15)6-9-4-2-1-3-5-9;1-2/h2,4-5,10,15H,1,3,6-8H2;1-2H3.
What are the key properties of 1-(cyclohexa-1,5-dien-1-ylmethyl)-4,4-difluoropyrrolidin-3-ol;ethane?
1-(cyclohexa-1,5-dien-1-ylmethyl)-4,4-difluoropyrrolidin-3-ol;ethane has a molecular weight of 245.31 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-1,5-dien-1-ylmethyl)-4,4-difluoropyrrolidin-3-ol;ethane is sourced from PubChem (CID 142350734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).