(2R,4S)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine

C11H14ClF2N — CID 126665171

IUPAC(2R,4S)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine
SMILESCC1([C@H]2C[C@H](F)CN2)C=C(Cl)C=C(F)C1
InChIInChI=1S/C11H14ClF2N/c1-11(10-3-9(14)6-15-10)4-7(12)2-8(13)5-11/h2,4,9-10,15H,3,5-6H2,1H3/t9-,10+,11?/m0/s1
InChIKeyNEYPWADQCUGZMS-MTULOOOASA-N
MW233.69 g/mol
LogP3.07
Rot. Bonds1

About (2R,4S)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine

(2R,4S)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine (PubChem CID 126665171) has the molecular formula C11H14ClF2N and a molecular weight of 233.69 g/mol. Its IUPAC name is (2R,4S)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine.

Molecular Properties

Compound Name(2R,4S)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine
PubChem CID126665171
Molecular FormulaC11H14ClF2N
Molecular Weight233.69 g/mol
Exact Mass233.08
IUPAC Name(2R,4S)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine
SMILESCC1([C@H]2C[C@H](F)CN2)C=C(Cl)C=C(F)C1
InChIInChI=1S/C11H14ClF2N/c1-11(10-3-9(14)6-15-10)4-7(12)2-8(13)5-11/h2,4,9-10,15H,3,5-6H2,1H3/t9-,10+,11?/m0/s1
InChIKeyNEYPWADQCUGZMS-MTULOOOASA-N
XLogP3.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.69
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine?
The IUPAC name of (2R,4S)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine (CID 126665171) is (2R,4S)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine.
What is the SMILES notation for (2R,4S)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine?
The canonical SMILES for (2R,4S)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine is CC1([C@H]2C[C@H](F)CN2)C=C(Cl)C=C(F)C1.
What is the InChIKey of (2R,4S)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine?
The InChIKey is NEYPWADQCUGZMS-MTULOOOASA-N. The full InChI is InChI=1S/C11H14ClF2N/c1-11(10-3-9(14)6-15-10)4-7(12)2-8(13)5-11/h2,4,9-10,15H,3,5-6H2,1H3/t9-,10+,11?/m0/s1.
What are the key properties of (2R,4S)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine?
(2R,4S)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine has a molecular weight of 233.69 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine is sourced from PubChem (CID 126665171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).