(2R,4S)-4-fluoro-2-[(1S)-2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidine

C11H13F4N — CID 126666995

IUPAC(2R,4S)-4-fluoro-2-[(1S)-2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidine
SMILESC[C@@]1([C@H]2C[C@H](F)CN2)CC(F)=CC(F)=C1F
InChIInChI=1S/C11H13F4N/c1-11(9-3-7(13)5-16-9)4-6(12)2-8(14)10(11)15/h2,7,9,16H,3-5H2,1H3/t7-,9+,11-/m0/s1
InChIKeyNKSHKEBZHYKGBN-NMLBEHRDSA-N
MW235.22 g/mol
LogP3.10
Rot. Bonds1

About (2R,4S)-4-fluoro-2-[(1S)-2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidine

(2R,4S)-4-fluoro-2-[(1S)-2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidine (PubChem CID 126666995) has the molecular formula C11H13F4N and a molecular weight of 235.22 g/mol. Its IUPAC name is (2R,4S)-4-fluoro-2-[(1S)-2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidine.

Molecular Properties

Compound Name(2R,4S)-4-fluoro-2-[(1S)-2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidine
PubChem CID126666995
Molecular FormulaC11H13F4N
Molecular Weight235.22 g/mol
Exact Mass235.10
IUPAC Name(2R,4S)-4-fluoro-2-[(1S)-2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidine
SMILESC[C@@]1([C@H]2C[C@H](F)CN2)CC(F)=CC(F)=C1F
InChIInChI=1S/C11H13F4N/c1-11(9-3-7(13)5-16-9)4-6(12)2-8(14)10(11)15/h2,7,9,16H,3-5H2,1H3/t7-,9+,11-/m0/s1
InChIKeyNKSHKEBZHYKGBN-NMLBEHRDSA-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 (2R,4S)-4-fluoro-2-[(1S)-2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidine?
The IUPAC name of (2R,4S)-4-fluoro-2-[(1S)-2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidine (CID 126666995) is (2R,4S)-4-fluoro-2-[(1S)-2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidine.
What is the SMILES notation for (2R,4S)-4-fluoro-2-[(1S)-2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidine?
The canonical SMILES for (2R,4S)-4-fluoro-2-[(1S)-2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidine is C[C@@]1([C@H]2C[C@H](F)CN2)CC(F)=CC(F)=C1F.
What is the InChIKey of (2R,4S)-4-fluoro-2-[(1S)-2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidine?
The InChIKey is NKSHKEBZHYKGBN-NMLBEHRDSA-N. The full InChI is InChI=1S/C11H13F4N/c1-11(9-3-7(13)5-16-9)4-6(12)2-8(14)10(11)15/h2,7,9,16H,3-5H2,1H3/t7-,9+,11-/m0/s1.
What are the key properties of (2R,4S)-4-fluoro-2-[(1S)-2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidine?
(2R,4S)-4-fluoro-2-[(1S)-2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl]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 (2R,4S)-4-fluoro-2-[(1S)-2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidine is sourced from PubChem (CID 126666995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).