(2S,5R)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-propan-2-ylpyrrolidine

C14H22FN — CID 146633880

IUPAC(2S,5R)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-propan-2-ylpyrrolidine
SMILESCC(C)[C@H]1CC[C@@H](C2(C)C=CC(F)=CC2)N1
InChIInChI=1S/C14H22FN/c1-10(2)12-4-5-13(16-12)14(3)8-6-11(15)7-9-14/h6-8,10,12-13,16H,4-5,9H2,1-3H3/t12-,13+,14?/m1/s1
InChIKeyFLVGKRHZOJJPNQ-AMIUJLCOSA-N
MW223.34 g/mol
LogP3.58
Rot. Bonds2

About (2S,5R)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-propan-2-ylpyrrolidine

(2S,5R)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-propan-2-ylpyrrolidine (PubChem CID 146633880) has the molecular formula C14H22FN and a molecular weight of 223.34 g/mol. Its IUPAC name is (2S,5R)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name(2S,5R)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-propan-2-ylpyrrolidine
PubChem CID146633880
Molecular FormulaC14H22FN
Molecular Weight223.34 g/mol
Exact Mass223.17
IUPAC Name(2S,5R)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-propan-2-ylpyrrolidine
SMILESCC(C)[C@H]1CC[C@@H](C2(C)C=CC(F)=CC2)N1
InChIInChI=1S/C14H22FN/c1-10(2)12-4-5-13(16-12)14(3)8-6-11(15)7-9-14/h6-8,10,12-13,16H,4-5,9H2,1-3H3/t12-,13+,14?/m1/s1
InChIKeyFLVGKRHZOJJPNQ-AMIUJLCOSA-N
XLogP3.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-propan-2-ylpyrrolidine?
The IUPAC name of (2S,5R)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-propan-2-ylpyrrolidine (CID 146633880) is (2S,5R)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-propan-2-ylpyrrolidine.
What is the SMILES notation for (2S,5R)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-propan-2-ylpyrrolidine?
The canonical SMILES for (2S,5R)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-propan-2-ylpyrrolidine is CC(C)[C@H]1CC[C@@H](C2(C)C=CC(F)=CC2)N1.
What is the InChIKey of (2S,5R)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-propan-2-ylpyrrolidine?
The InChIKey is FLVGKRHZOJJPNQ-AMIUJLCOSA-N. The full InChI is InChI=1S/C14H22FN/c1-10(2)12-4-5-13(16-12)14(3)8-6-11(15)7-9-14/h6-8,10,12-13,16H,4-5,9H2,1-3H3/t12-,13+,14?/m1/s1.
What are the key properties of (2S,5R)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-propan-2-ylpyrrolidine?
(2S,5R)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-propan-2-ylpyrrolidine has a molecular weight of 223.34 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-propan-2-ylpyrrolidine is sourced from PubChem (CID 146633880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).