(2R,4S)-4-fluoro-2-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine

C11H15F2N — CID 138701560

IUPAC(2R,4S)-4-fluoro-2-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine
SMILESCC1([C@H]2C[C@H](F)CN2)C=C(F)C=CC1
InChIInChI=1S/C11H15F2N/c1-11(4-2-3-8(12)6-11)10-5-9(13)7-14-10/h2-3,6,9-10,14H,4-5,7H2,1H3/t9-,10+,11?/m0/s1
InChIKeyINUHYDBBUYDHRG-MTULOOOASA-N
MW199.24 g/mol
LogP2.51
Rot. Bonds1

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

(2R,4S)-4-fluoro-2-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine (PubChem CID 138701560) has the molecular formula C11H15F2N and a molecular weight of 199.24 g/mol. Its IUPAC name is (2R,4S)-4-fluoro-2-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine.

Molecular Properties

Compound Name(2R,4S)-4-fluoro-2-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine
PubChem CID138701560
Molecular FormulaC11H15F2N
Molecular Weight199.24 g/mol
Exact Mass199.12
IUPAC Name(2R,4S)-4-fluoro-2-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine
SMILESCC1([C@H]2C[C@H](F)CN2)C=C(F)C=CC1
InChIInChI=1S/C11H15F2N/c1-11(4-2-3-8(12)6-11)10-5-9(13)7-14-10/h2-3,6,9-10,14H,4-5,7H2,1H3/t9-,10+,11?/m0/s1
InChIKeyINUHYDBBUYDHRG-MTULOOOASA-N
XLogP2.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.24
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S,6R)-4,4-dimethyl-2-[(1E,3E)-nona-1,3-dienyl]-6-(trifluoromethyl)piperidine
CID 134865894
(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
(2R)-2-[(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)methyl]-4-methylpyrrolidine
CID 70867666
2-(3-Fluorocyclohexa-2,4-dien-1-yl)pyrrolidine
CID 123214823
5-(2,6-Difluorocyclohex-3-en-1-yl)-2,3-diethylpyrrolidine
CID 123310293
6-fluoro-2-methyl-2,3,3a,7a-tetrahydro-1H-indole
CID 123866645
5-(2,6-Difluorocyclohex-3-en-1-yl)-2,3-dimethylpyrrolidine
CID 123882757
(2R,4S)-2-[(1S)-2,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl]-4-fluoropyrrolidine
CID 126665135
(2R,4S)-2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine
CID 126665170
(2R,4S)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine
CID 126665171
(2R,4S)-2-(2,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine
CID 126666417

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-fluoro-2-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine?
The IUPAC name of (2R,4S)-4-fluoro-2-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine (CID 138701560) is (2R,4S)-4-fluoro-2-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine.
What is the SMILES notation for (2R,4S)-4-fluoro-2-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine?
The canonical SMILES for (2R,4S)-4-fluoro-2-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine is CC1([C@H]2C[C@H](F)CN2)C=C(F)C=CC1.
What is the InChIKey of (2R,4S)-4-fluoro-2-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine?
The InChIKey is INUHYDBBUYDHRG-MTULOOOASA-N. The full InChI is InChI=1S/C11H15F2N/c1-11(4-2-3-8(12)6-11)10-5-9(13)7-14-10/h2-3,6,9-10,14H,4-5,7H2,1H3/t9-,10+,11?/m0/s1.
What are the key properties of (2R,4S)-4-fluoro-2-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine?
(2R,4S)-4-fluoro-2-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine has a molecular weight of 199.24 g/mol, XLogP of 2.51, 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-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine is sourced from PubChem (CID 138701560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).