3-bromo-2,5-difluoro-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]benzamide

C13H15BrF2N2O2 — CID 136586692

IUPAC3-bromo-2,5-difluoro-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]benzamide
SMILESO=C(NCCN1CC[C@@H](O)C1)c1cc(F)cc(Br)c1F
InChIInChI=1S/C13H15BrF2N2O2/c14-11-6-8(15)5-10(12(11)16)13(20)17-2-4-18-3-1-9(19)7-18/h5-6,9,19H,1-4,7H2,(H,17,20)/t9-/m1/s1
InChIKeySJNFXCQBOXUMKY-SECBINFHSA-N
MW349.18 g/mol
LogP1.52
Rot. Bonds4

About 3-bromo-2,5-difluoro-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]benzamide

3-bromo-2,5-difluoro-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]benzamide (PubChem CID 136586692) has the molecular formula C13H15BrF2N2O2 and a molecular weight of 349.18 g/mol. Its IUPAC name is 3-bromo-2,5-difluoro-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-2,5-difluoro-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]benzamide
PubChem CID136586692
Molecular FormulaC13H15BrF2N2O2
Molecular Weight349.18 g/mol
Exact Mass348.03
IUPAC Name3-bromo-2,5-difluoro-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]benzamide
SMILESO=C(NCCN1CC[C@@H](O)C1)c1cc(F)cc(Br)c1F
InChIInChI=1S/C13H15BrF2N2O2/c14-11-6-8(15)5-10(12(11)16)13(20)17-2-4-18-3-1-9(19)7-18/h5-6,9,19H,1-4,7H2,(H,17,20)/t9-/m1/s1
InChIKeySJNFXCQBOXUMKY-SECBINFHSA-N
XLogP1.52
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3S)-3-hydroxypyrrolidin-1-yl]ethylcarbamic acid
CID 66611497
2-bromo-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-fluorobenzamide
CID 51947889
2-chloro-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]acetamide
CID 167969156
2,5-difluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]benzamide
CID 47036202
N-[2-(azepan-1-yl)ethyl]-3-bromo-2-fluorobenzamide
CID 106547835
6-(aminomethyl)-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]naphthalene-2-carboxamide
CID 167820638
1-(2-fluorophenyl)-3-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62941183
N-[3-(3-hydroxypyrrolidin-1-yl)propyl]-3,5-dimethylbenzamide
CID 142245443
(3S)-1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-ol
CID 79673830
2-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-4,5-dihydrothiepine-3-carboxamide
CID 123618228
2-bromo-5-chloro-N-[2-(4-methylpiperidin-1-yl)ethyl]benzamide
CID 78904784
tert-butyl N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]carbamate
CID 103694373

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,5-difluoro-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]benzamide?
The IUPAC name of 3-bromo-2,5-difluoro-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]benzamide (CID 136586692) is 3-bromo-2,5-difluoro-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 3-bromo-2,5-difluoro-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]benzamide?
The canonical SMILES for 3-bromo-2,5-difluoro-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]benzamide is O=C(NCCN1CC[C@@H](O)C1)c1cc(F)cc(Br)c1F.
What is the InChIKey of 3-bromo-2,5-difluoro-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]benzamide?
The InChIKey is SJNFXCQBOXUMKY-SECBINFHSA-N. The full InChI is InChI=1S/C13H15BrF2N2O2/c14-11-6-8(15)5-10(12(11)16)13(20)17-2-4-18-3-1-9(19)7-18/h5-6,9,19H,1-4,7H2,(H,17,20)/t9-/m1/s1.
What are the key properties of 3-bromo-2,5-difluoro-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]benzamide?
3-bromo-2,5-difluoro-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]benzamide has a molecular weight of 349.18 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,5-difluoro-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 136586692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).