(2S,5R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrrolidine

C11H13F4N — CID 134199955

IUPAC(2S,5R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrrolidine
SMILESFC1=CC([C@@H]2CC[C@H](C(F)(F)F)N2)CC=C1
InChIInChI=1S/C11H13F4N/c12-8-3-1-2-7(6-8)9-4-5-10(16-9)11(13,14)15/h1,3,6-7,9-10,16H,2,4-5H2/t7?,9-,10+/m0/s1
InChIKeyKCZSPWIZLFPSDW-VYDKEIKOSA-N
MW235.22 g/mol
LogP3.10
Rot. Bonds1

About (2S,5R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrrolidine

(2S,5R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrrolidine (PubChem CID 134199955) has the molecular formula C11H13F4N and a molecular weight of 235.22 g/mol. Its IUPAC name is (2S,5R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Name(2S,5R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrrolidine
PubChem CID134199955
Molecular FormulaC11H13F4N
Molecular Weight235.22 g/mol
Exact Mass235.10
IUPAC Name(2S,5R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrrolidine
SMILESFC1=CC([C@@H]2CC[C@H](C(F)(F)F)N2)CC=C1
InChIInChI=1S/C11H13F4N/c12-8-3-1-2-7(6-8)9-4-5-10(16-9)11(13,14)15/h1,3,6-7,9-10,16H,2,4-5H2/t7?,9-,10+/m0/s1
InChIKeyKCZSPWIZLFPSDW-VYDKEIKOSA-N
XLogP3.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrrolidine?
The IUPAC name of (2S,5R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrrolidine (CID 134199955) is (2S,5R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for (2S,5R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrrolidine?
The canonical SMILES for (2S,5R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrrolidine is FC1=CC([C@@H]2CC[C@H](C(F)(F)F)N2)CC=C1.
What is the InChIKey of (2S,5R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrrolidine?
The InChIKey is KCZSPWIZLFPSDW-VYDKEIKOSA-N. The full InChI is InChI=1S/C11H13F4N/c12-8-3-1-2-7(6-8)9-4-5-10(16-9)11(13,14)15/h1,3,6-7,9-10,16H,2,4-5H2/t7?,9-,10+/m0/s1.
What are the key properties of (2S,5R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrrolidine?
(2S,5R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrrolidine has a molecular weight of 235.22 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(3-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 134199955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).