(3R)-1-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoropyrrolidine

C11H14F3N — CID 118618026

IUPAC(3R)-1-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoropyrrolidine
SMILESCC1C(F)=CC(N2CC[C@@H](F)C2)=CC1F
InChIInChI=1S/C11H14F3N/c1-7-10(13)4-9(5-11(7)14)15-3-2-8(12)6-15/h4-5,7-8,10H,2-3,6H2,1H3/t7?,8-,10?/m1/s1
InChIKeyRXISNOILCOTNKH-CCNFQMFXSA-N
MW217.23 g/mol
LogP2.76
Rot. Bonds1

About (3R)-1-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoropyrrolidine

(3R)-1-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoropyrrolidine (PubChem CID 118618026) has the molecular formula C11H14F3N and a molecular weight of 217.23 g/mol. Its IUPAC name is (3R)-1-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoropyrrolidine.

Molecular Properties

Compound Name(3R)-1-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoropyrrolidine
PubChem CID118618026
Molecular FormulaC11H14F3N
Molecular Weight217.23 g/mol
Exact Mass217.11
IUPAC Name(3R)-1-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoropyrrolidine
SMILESCC1C(F)=CC(N2CC[C@@H](F)C2)=CC1F
InChIInChI=1S/C11H14F3N/c1-7-10(13)4-9(5-11(7)14)15-3-2-8(12)6-15/h4-5,7-8,10H,2-3,6H2,1H3/t7?,8-,10?/m1/s1
InChIKeyRXISNOILCOTNKH-CCNFQMFXSA-N
XLogP2.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoropyrrolidine?
The IUPAC name of (3R)-1-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoropyrrolidine (CID 118618026) is (3R)-1-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoropyrrolidine.
What is the SMILES notation for (3R)-1-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoropyrrolidine?
The canonical SMILES for (3R)-1-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoropyrrolidine is CC1C(F)=CC(N2CC[C@@H](F)C2)=CC1F.
What is the InChIKey of (3R)-1-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoropyrrolidine?
The InChIKey is RXISNOILCOTNKH-CCNFQMFXSA-N. The full InChI is InChI=1S/C11H14F3N/c1-7-10(13)4-9(5-11(7)14)15-3-2-8(12)6-15/h4-5,7-8,10H,2-3,6H2,1H3/t7?,8-,10?/m1/s1.
What are the key properties of (3R)-1-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoropyrrolidine?
(3R)-1-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoropyrrolidine has a molecular weight of 217.23 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoropyrrolidine is sourced from PubChem (CID 118618026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).