(3S)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-3-fluoropyrrolidine

C14H17ClFN — CID 164603346

IUPAC(3S)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-3-fluoropyrrolidine
SMILESC[C@@H]1c2c(Cl)cccc2C[C@H]1N1CC[C@H](F)C1
InChIInChI=1S/C14H17ClFN/c1-9-13(17-6-5-11(16)8-17)7-10-3-2-4-12(15)14(9)10/h2-4,9,11,13H,5-8H2,1H3/t9-,11-,13+/m0/s1
InChIKeyQVCTVDIDHBASTM-XHVZSJERSA-N
MW253.75 g/mol
LogP3.41
Rot. Bonds1

About (3S)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-3-fluoropyrrolidine

(3S)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-3-fluoropyrrolidine (PubChem CID 164603346) has the molecular formula C14H17ClFN and a molecular weight of 253.75 g/mol. Its IUPAC name is (3S)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-3-fluoropyrrolidine.

Molecular Properties

Compound Name(3S)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-3-fluoropyrrolidine
PubChem CID164603346
Molecular FormulaC14H17ClFN
Molecular Weight253.75 g/mol
Exact Mass253.10
IUPAC Name(3S)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-3-fluoropyrrolidine
SMILESC[C@@H]1c2c(Cl)cccc2C[C@H]1N1CC[C@H](F)C1
InChIInChI=1S/C14H17ClFN/c1-9-13(17-6-5-11(16)8-17)7-10-3-2-4-12(15)14(9)10/h2-4,9,11,13H,5-8H2,1H3/t9-,11-,13+/m0/s1
InChIKeyQVCTVDIDHBASTM-XHVZSJERSA-N
XLogP3.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-3-fluoropyrrolidine?
The IUPAC name of (3S)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-3-fluoropyrrolidine (CID 164603346) is (3S)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-3-fluoropyrrolidine.
What is the SMILES notation for (3S)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-3-fluoropyrrolidine?
The canonical SMILES for (3S)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-3-fluoropyrrolidine is C[C@@H]1c2c(Cl)cccc2C[C@H]1N1CC[C@H](F)C1.
What is the InChIKey of (3S)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-3-fluoropyrrolidine?
The InChIKey is QVCTVDIDHBASTM-XHVZSJERSA-N. The full InChI is InChI=1S/C14H17ClFN/c1-9-13(17-6-5-11(16)8-17)7-10-3-2-4-12(15)14(9)10/h2-4,9,11,13H,5-8H2,1H3/t9-,11-,13+/m0/s1.
What are the key properties of (3S)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-3-fluoropyrrolidine?
(3S)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-3-fluoropyrrolidine has a molecular weight of 253.75 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1R,2R)-7-chloro-1-methyl-2,3-dihydro-1H-inden-2-yl]-3-fluoropyrrolidine is sourced from PubChem (CID 164603346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).