[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-6-fluorophenyl)methanone

C12H14BrFN2O — CID 124569711

IUPAC[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-6-fluorophenyl)methanone
SMILESNC[C@@H]1CCN(C(=O)c2c(F)cccc2Br)C1
InChIInChI=1S/C12H14BrFN2O/c13-9-2-1-3-10(14)11(9)12(17)16-5-4-8(6-15)7-16/h1-3,8H,4-7,15H2/t8-/m0/s1
InChIKeyKBEJWEVFAUQTKC-QMMMGPOBSA-N
MW301.16 g/mol
LogP2.01
Rot. Bonds2

About [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-6-fluorophenyl)methanone

[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-6-fluorophenyl)methanone (PubChem CID 124569711) has the molecular formula C12H14BrFN2O and a molecular weight of 301.16 g/mol. Its IUPAC name is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-6-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-6-fluorophenyl)methanone
PubChem CID124569711
Molecular FormulaC12H14BrFN2O
Molecular Weight301.16 g/mol
Exact Mass300.03
IUPAC Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-6-fluorophenyl)methanone
SMILESNC[C@@H]1CCN(C(=O)c2c(F)cccc2Br)C1
InChIInChI=1S/C12H14BrFN2O/c13-9-2-1-3-10(14)11(9)12(17)16-5-4-8(6-15)7-16/h1-3,8H,4-7,15H2/t8-/m0/s1
InChIKeyKBEJWEVFAUQTKC-QMMMGPOBSA-N
XLogP2.01
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-6-iodophenyl)methanone;hydrochloride
CID 119487395
2-[1-(2-bromo-6-fluorobenzoyl)piperidin-4-yl]acetic acid
CID 115909676
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-6-fluorophenyl)methanone
CID 115737432
[3-(aminomethyl)piperidin-1-yl]-(2-chloro-6-fluorophenyl)methanone;hydrochloride
CID 119465104
[(3R)-3-aminopyrrolidin-1-yl]-(2,6-difluorophenyl)methanone;hydrochloride
CID 119409169
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-6-fluorophenyl)methanone;hydrochloride
CID 119592569
N-(2-aminoethyl)-1-(2-bromo-6-fluorobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119482140
[3-(bromomethyl)pyrrolidin-1-yl]-(2-chloro-6-fluorophenyl)methanone
CID 80667434
[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 107017027
[4-(2-bromoethoxy)piperidin-1-yl]-(2-bromo-6-fluorophenyl)methanone
CID 114561107
[(3R)-3-aminopiperidin-1-yl]-(2,6-difluorophenyl)methanone
CID 102978457
(2-bromo-6-fluorophenyl)-(3-methoxypiperidin-1-yl)methanone
CID 103733511

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-6-fluorophenyl)methanone?
The IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-6-fluorophenyl)methanone (CID 124569711) is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-6-fluorophenyl)methanone.
What is the SMILES notation for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-6-fluorophenyl)methanone?
The canonical SMILES for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-6-fluorophenyl)methanone is NC[C@@H]1CCN(C(=O)c2c(F)cccc2Br)C1.
What is the InChIKey of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-6-fluorophenyl)methanone?
The InChIKey is KBEJWEVFAUQTKC-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14BrFN2O/c13-9-2-1-3-10(14)11(9)12(17)16-5-4-8(6-15)7-16/h1-3,8H,4-7,15H2/t8-/m0/s1.
What are the key properties of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-6-fluorophenyl)methanone?
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-6-fluorophenyl)methanone has a molecular weight of 301.16 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-6-fluorophenyl)methanone is sourced from PubChem (CID 124569711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).