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

C11H12F2N2 — CID 66694347

IUPAC5-fluoro-3-[(2R,4S)-4-fluoropyrrolidin-2-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CC([C@H]2C[C@H](F)CN2)CC(F)=C1
InChIInChI=1S/C11H12F2N2/c12-9-2-7(5-14)1-8(3-9)11-4-10(13)6-15-11/h1-2,8,10-11,15H,3-4,6H2/t8?,10-,11+/m0/s1
InChIKeySGEMDMOBWRVSCD-JCBFREDQSA-N
MW210.23 g/mol
LogP2.01
Rot. Bonds1

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

5-fluoro-3-[(2R,4S)-4-fluoropyrrolidin-2-yl]cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 66694347) has the molecular formula C11H12F2N2 and a molecular weight of 210.23 g/mol. Its IUPAC name is 5-fluoro-3-[(2R,4S)-4-fluoropyrrolidin-2-yl]cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name5-fluoro-3-[(2R,4S)-4-fluoropyrrolidin-2-yl]cyclohexa-1,5-diene-1-carbonitrile
PubChem CID66694347
Molecular FormulaC11H12F2N2
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name5-fluoro-3-[(2R,4S)-4-fluoropyrrolidin-2-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CC([C@H]2C[C@H](F)CN2)CC(F)=C1
InChIInChI=1S/C11H12F2N2/c12-9-2-7(5-14)1-8(3-9)11-4-10(13)6-15-11/h1-2,8,10-11,15H,3-4,6H2/t8?,10-,11+/m0/s1
InChIKeySGEMDMOBWRVSCD-JCBFREDQSA-N
XLogP2.01
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-fluoro-2-[(1R)-5-fluorocyclohexa-2,4-dien-1-yl]pyrrolidine
CID 66694342
(2S,4R)-4-fluoro-2-(5-fluorocyclohexa-2,4-dien-1-yl)pyrrolidine
CID 66695539
2-(3-Fluorocyclohexa-2,4-dien-1-yl)pyrrolidine
CID 123214823
(2R,4S)-2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine
CID 126665170
(2R,4S)-4-fluoro-2-(3-fluorocyclohexa-2,4-dien-1-yl)pyrrolidine
CID 138701542
(2R)-2-[4-(2-fluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]pyrrolidine
CID 145011998
2-[4-(1-Fluoroethyl)cyclohexa-2,4-dien-1-yl]pyrrolidine
CID 145012082
(2S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)pyrrolidine
CID 150065084
(3R)-5-fluoro-3-[(4S)-4-fluoropyrrolidin-2-yl]-4-methylcyclohexa-1,5-diene-1-carbonitrile
CID 163927656
3,3a,4,4a,8a,8b-Hexahydrocyclopenta[b]indole-7-carbonitrile
CID 68664292
(3aS)-5-methyl-2,3,3a,4-tetrahydro-1H-indole-2-carbonitrile
CID 89821510
(3aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-indole-2-carbonitrile
CID 118474870

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[(2R,4S)-4-fluoropyrrolidin-2-yl]cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 5-fluoro-3-[(2R,4S)-4-fluoropyrrolidin-2-yl]cyclohexa-1,5-diene-1-carbonitrile (CID 66694347) is 5-fluoro-3-[(2R,4S)-4-fluoropyrrolidin-2-yl]cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 5-fluoro-3-[(2R,4S)-4-fluoropyrrolidin-2-yl]cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 5-fluoro-3-[(2R,4S)-4-fluoropyrrolidin-2-yl]cyclohexa-1,5-diene-1-carbonitrile is N#CC1=CC([C@H]2C[C@H](F)CN2)CC(F)=C1.
What is the InChIKey of 5-fluoro-3-[(2R,4S)-4-fluoropyrrolidin-2-yl]cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is SGEMDMOBWRVSCD-JCBFREDQSA-N. The full InChI is InChI=1S/C11H12F2N2/c12-9-2-7(5-14)1-8(3-9)11-4-10(13)6-15-11/h1-2,8,10-11,15H,3-4,6H2/t8?,10-,11+/m0/s1.
What are the key properties of 5-fluoro-3-[(2R,4S)-4-fluoropyrrolidin-2-yl]cyclohexa-1,5-diene-1-carbonitrile?
5-fluoro-3-[(2R,4S)-4-fluoropyrrolidin-2-yl]cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 210.23 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[(2R,4S)-4-fluoropyrrolidin-2-yl]cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 66694347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).