(2S)-2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine

C11H13BrFNO — CID 102820104

IUPAC(2S)-2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine
SMILESFc1cc(Br)ccc1OC[C@@H]1CCCN1
InChIInChI=1S/C11H13BrFNO/c12-8-3-4-11(10(13)6-8)15-7-9-2-1-5-14-9/h3-4,6,9,14H,1-2,5,7H2/t9-/m0/s1
InChIKeyHDGPIBRHERTOIJ-VIFPVBQESA-N
MW274.13 g/mol
LogP2.72
Rot. Bonds3

About (2S)-2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine

(2S)-2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine (PubChem CID 102820104) has the molecular formula C11H13BrFNO and a molecular weight of 274.13 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine
PubChem CID102820104
Molecular FormulaC11H13BrFNO
Molecular Weight274.13 g/mol
Exact Mass273.02
IUPAC Name(2S)-2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine
SMILESFc1cc(Br)ccc1OC[C@@H]1CCCN1
InChIInChI=1S/C11H13BrFNO/c12-8-3-4-11(10(13)6-8)15-7-9-2-1-5-14-9/h3-4,6,9,14H,1-2,5,7H2/t9-/m0/s1
InChIKeyHDGPIBRHERTOIJ-VIFPVBQESA-N
XLogP2.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(5-bromo-2-methylphenoxy)methyl]pyrrolidine
CID 107284582
2-(4-bromo-2-fluorophenoxy)-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride
CID 119512967
(2S)-2-[(4-bromo-2-nitrophenoxy)methyl]pyrrolidine
CID 94406471
2-[(5-chloro-2-fluorophenoxy)methyl]pyrrolidine
CID 84693117
(3S)-3-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine
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(2R)-2-[(5-fluoro-2-methoxyphenoxy)methyl]pyrrolidine
CID 67315733
3-fluoro-4-(piperidin-2-ylmethoxy)benzamide
CID 62349426
2-[3-fluoro-4-(pyrrolidin-2-ylmethoxy)phenyl]-4,5-dihydro-2H-pyridin-3-one
CID 57207986
4-fluoro-2-(pyrrolidin-2-ylmethoxy)aniline
CID 117095591
2-[(4-chloro-2-fluorophenoxy)methyl]azetidine
CID 84681387
2-[2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine
CID 104703835
(2S)-2-[(4-bromo-2-fluorophenoxy)methyl]oxirane
CID 87657990

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine?
The IUPAC name of (2S)-2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine (CID 102820104) is (2S)-2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine.
What is the SMILES notation for (2S)-2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine?
The canonical SMILES for (2S)-2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine is Fc1cc(Br)ccc1OC[C@@H]1CCCN1.
What is the InChIKey of (2S)-2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine?
The InChIKey is HDGPIBRHERTOIJ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13BrFNO/c12-8-3-4-11(10(13)6-8)15-7-9-2-1-5-14-9/h3-4,6,9,14H,1-2,5,7H2/t9-/m0/s1.
What are the key properties of (2S)-2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine?
(2S)-2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine has a molecular weight of 274.13 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine is sourced from PubChem (CID 102820104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).