(3S)-3-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine

C11H13BrFNO — CID 86321601

IUPAC(3S)-3-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine
SMILESFc1cc(Br)ccc1OC[C@H]1CCNC1
InChIInChI=1S/C11H13BrFNO/c12-9-1-2-11(10(13)5-9)15-7-8-3-4-14-6-8/h1-2,5,8,14H,3-4,6-7H2/t8-/m0/s1
InChIKeyYXMJUKLEAKUFET-QMMMGPOBSA-N
MW274.13 g/mol
LogP2.58
Rot. Bonds3

About (3S)-3-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine

(3S)-3-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine (PubChem CID 86321601) has the molecular formula C11H13BrFNO and a molecular weight of 274.13 g/mol. Its IUPAC name is (3S)-3-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine
PubChem CID86321601
Molecular FormulaC11H13BrFNO
Molecular Weight274.13 g/mol
Exact Mass273.02
IUPAC Name(3S)-3-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine
SMILESFc1cc(Br)ccc1OC[C@H]1CCNC1
InChIInChI=1S/C11H13BrFNO/c12-9-1-2-11(10(13)5-9)15-7-8-3-4-14-6-8/h1-2,5,8,14H,3-4,6-7H2/t8-/m0/s1
InChIKeyYXMJUKLEAKUFET-QMMMGPOBSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-(pyrrolidin-3-ylmethoxy)benzonitrile
CID 62372817
(3S)-3-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyrrolidine
CID 86320109
(3S)-3-[(2-fluorophenoxy)methyl]pyrrolidine
CID 86316087
3-[2-(4-bromo-2-fluorophenoxy)ethyl]piperidine
CID 56830459
3-[(4-bromo-2-phenylphenoxy)methyl]pyrrolidine;hydrochloride
CID 56829708
3-[(2,4-dibromophenoxy)methyl]piperidine;hydrochloride
CID 56831044
(3R)-3-[(4-bromo-2-methylphenoxy)methyl]piperidine
CID 26190956
3-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 115512109
(2S)-2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine
CID 102820104
(3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine
CID 86320973
3-[(3-bromophenoxy)methyl]pyrrolidine
CID 56830201
3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile
CID 82801177

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine?
The IUPAC name of (3S)-3-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine (CID 86321601) is (3S)-3-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine is Fc1cc(Br)ccc1OC[C@H]1CCNC1.
What is the InChIKey of (3S)-3-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine?
The InChIKey is YXMJUKLEAKUFET-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13BrFNO/c12-9-1-2-11(10(13)5-9)15-7-8-3-4-14-6-8/h1-2,5,8,14H,3-4,6-7H2/t8-/m0/s1.
What are the key properties of (3S)-3-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine?
(3S)-3-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine has a molecular weight of 274.13 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine is sourced from PubChem (CID 86321601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).