(3R)-5-fluoro-3-[(4S)-4-fluoropyrrolidin-2-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile

C12H14F2N2 — CID 163927656

IUPAC(3R)-5-fluoro-3-[(4S)-4-fluoropyrrolidin-2-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile
SMILESCC1C(F)=CC(C#N)=C[C@H]1C1C[C@H](F)CN1
InChIInChI=1S/C12H14F2N2/c1-7-10(12-4-9(13)6-16-12)2-8(5-15)3-11(7)14/h2-3,7,9-10,12,16H,4,6H2,1H3/t7?,9-,10+,12?/m0/s1
InChIKeyRFXGICZVBJFPOF-XAKWWSDWSA-N
MW224.25 g/mol
LogP2.26
Rot. Bonds1

About (3R)-5-fluoro-3-[(4S)-4-fluoropyrrolidin-2-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile

(3R)-5-fluoro-3-[(4S)-4-fluoropyrrolidin-2-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile (PubChem CID 163927656) has the molecular formula C12H14F2N2 and a molecular weight of 224.25 g/mol. Its IUPAC name is (3R)-5-fluoro-3-[(4S)-4-fluoropyrrolidin-2-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name(3R)-5-fluoro-3-[(4S)-4-fluoropyrrolidin-2-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile
PubChem CID163927656
Molecular FormulaC12H14F2N2
Molecular Weight224.25 g/mol
Exact Mass224.11
IUPAC Name(3R)-5-fluoro-3-[(4S)-4-fluoropyrrolidin-2-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile
SMILESCC1C(F)=CC(C#N)=C[C@H]1C1C[C@H](F)CN1
InChIInChI=1S/C12H14F2N2/c1-7-10(12-4-9(13)6-16-12)2-8(5-15)3-11(7)14/h2-3,7,9-10,12,16H,4,6H2,1H3/t7?,9-,10+,12?/m0/s1
InChIKeyRFXGICZVBJFPOF-XAKWWSDWSA-N
XLogP2.26
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-fluoro-3-[(4S)-4-fluoropyrrolidin-2-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of (3R)-5-fluoro-3-[(4S)-4-fluoropyrrolidin-2-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile (CID 163927656) is (3R)-5-fluoro-3-[(4S)-4-fluoropyrrolidin-2-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for (3R)-5-fluoro-3-[(4S)-4-fluoropyrrolidin-2-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for (3R)-5-fluoro-3-[(4S)-4-fluoropyrrolidin-2-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile is CC1C(F)=CC(C#N)=C[C@H]1C1C[C@H](F)CN1.
What is the InChIKey of (3R)-5-fluoro-3-[(4S)-4-fluoropyrrolidin-2-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is RFXGICZVBJFPOF-XAKWWSDWSA-N. The full InChI is InChI=1S/C12H14F2N2/c1-7-10(12-4-9(13)6-16-12)2-8(5-15)3-11(7)14/h2-3,7,9-10,12,16H,4,6H2,1H3/t7?,9-,10+,12?/m0/s1.
What are the key properties of (3R)-5-fluoro-3-[(4S)-4-fluoropyrrolidin-2-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile?
(3R)-5-fluoro-3-[(4S)-4-fluoropyrrolidin-2-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 224.25 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-fluoro-3-[(4S)-4-fluoropyrrolidin-2-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 163927656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).