[(1S,2R,4S)-1-(5-bromo-2-fluorophenyl)-4-cyclopropyloxy-2-(hydroxymethyl)cyclopentyl]azanium

C15H20BrFNO2+ — CID 145156748

IUPAC[(1S,2R,4S)-1-(5-bromo-2-fluorophenyl)-4-cyclopropyloxy-2-(hydroxymethyl)cyclopentyl]azanium
SMILES[NH3+][C@@]1(c2cc(Br)ccc2F)C[C@@H](OC2CC2)C[C@H]1CO
InChIInChI=1S/C15H19BrFNO2/c16-10-1-4-14(17)13(6-10)15(18)7-12(5-9(15)8-19)20-11-2-3-11/h1,4,6,9,11-12,19H,2-3,5,7-8,18H2/p+1/t9-,12-,15-/m0/s1
InChIKeyDXRXBROCKHWHTN-FMSQNYNMSA-O
MW345.23 g/mol
LogP1.98
Rot. Bonds4

About [(1S,2R,4S)-1-(5-bromo-2-fluorophenyl)-4-cyclopropyloxy-2-(hydroxymethyl)cyclopentyl]azanium

[(1S,2R,4S)-1-(5-bromo-2-fluorophenyl)-4-cyclopropyloxy-2-(hydroxymethyl)cyclopentyl]azanium (PubChem CID 145156748) has the molecular formula C15H20BrFNO2+ and a molecular weight of 345.23 g/mol. Its IUPAC name is [(1S,2R,4S)-1-(5-bromo-2-fluorophenyl)-4-cyclopropyloxy-2-(hydroxymethyl)cyclopentyl]azanium.

Molecular Properties

Compound Name[(1S,2R,4S)-1-(5-bromo-2-fluorophenyl)-4-cyclopropyloxy-2-(hydroxymethyl)cyclopentyl]azanium
PubChem CID145156748
Molecular FormulaC15H20BrFNO2+
Molecular Weight345.23 g/mol
Exact Mass344.07
IUPAC Name[(1S,2R,4S)-1-(5-bromo-2-fluorophenyl)-4-cyclopropyloxy-2-(hydroxymethyl)cyclopentyl]azanium
SMILES[NH3+][C@@]1(c2cc(Br)ccc2F)C[C@@H](OC2CC2)C[C@H]1CO
InChIInChI=1S/C15H19BrFNO2/c16-10-1-4-14(17)13(6-10)15(18)7-12(5-9(15)8-19)20-11-2-3-11/h1,4,6,9,11-12,19H,2-3,5,7-8,18H2/p+1/t9-,12-,15-/m0/s1
InChIKeyDXRXBROCKHWHTN-FMSQNYNMSA-O
XLogP1.98
TPSA57.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(1S,2R,4S)-1-(5-bromo-2-fluorophenyl)-4-cyclopropyloxy-2-(hydroxymethyl)cyclopentyl]azanium with MolForge

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Related Compounds

1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 142766516
N-[1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]-2-chloroacetamide
CID 76831232
4-bromo-2-(3-chloro-1-methylcyclopentyl)-1-fluorobenzene
CID 116540408
[(2R,4R,5S)-5-amino-5-(5-bromo-2-fluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]methanol
CID 59281210
N-[(3S,4R,6S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-6-methyloxan-3-yl]-2,2,2-trifluoroacetamide
CID 121372447
(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(hydroxymethyl)-1,4,4a,5,6,8-hexahydropyrano[3,4-d][1,3]oxazin-2-one
CID 121372361
[2-(5-bromo-2-fluorophenyl)-1,3-dioxolan-2-yl]methanamine
CID 82973726
[4-amino-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methanol
CID 142379078
3-(5-bromo-2-fluorophenyl)azetidin-3-ol
CID 79742267
1-(5-bromo-2-fluorophenyl)-3-(trifluoromethyl)cyclohexan-1-ol
CID 79743510
[(1'S,3S)-6-bromospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]methanol
CID 124572310
(1S,5R)-1-(5-bromo-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane
CID 150644422

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-1-(5-bromo-2-fluorophenyl)-4-cyclopropyloxy-2-(hydroxymethyl)cyclopentyl]azanium?
The IUPAC name of [(1S,2R,4S)-1-(5-bromo-2-fluorophenyl)-4-cyclopropyloxy-2-(hydroxymethyl)cyclopentyl]azanium (CID 145156748) is [(1S,2R,4S)-1-(5-bromo-2-fluorophenyl)-4-cyclopropyloxy-2-(hydroxymethyl)cyclopentyl]azanium.
What is the SMILES notation for [(1S,2R,4S)-1-(5-bromo-2-fluorophenyl)-4-cyclopropyloxy-2-(hydroxymethyl)cyclopentyl]azanium?
The canonical SMILES for [(1S,2R,4S)-1-(5-bromo-2-fluorophenyl)-4-cyclopropyloxy-2-(hydroxymethyl)cyclopentyl]azanium is [NH3+][C@@]1(c2cc(Br)ccc2F)C[C@@H](OC2CC2)C[C@H]1CO.
What is the InChIKey of [(1S,2R,4S)-1-(5-bromo-2-fluorophenyl)-4-cyclopropyloxy-2-(hydroxymethyl)cyclopentyl]azanium?
The InChIKey is DXRXBROCKHWHTN-FMSQNYNMSA-O. The full InChI is InChI=1S/C15H19BrFNO2/c16-10-1-4-14(17)13(6-10)15(18)7-12(5-9(15)8-19)20-11-2-3-11/h1,4,6,9,11-12,19H,2-3,5,7-8,18H2/p+1/t9-,12-,15-/m0/s1.
What are the key properties of [(1S,2R,4S)-1-(5-bromo-2-fluorophenyl)-4-cyclopropyloxy-2-(hydroxymethyl)cyclopentyl]azanium?
[(1S,2R,4S)-1-(5-bromo-2-fluorophenyl)-4-cyclopropyloxy-2-(hydroxymethyl)cyclopentyl]azanium has a molecular weight of 345.23 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-1-(5-bromo-2-fluorophenyl)-4-cyclopropyloxy-2-(hydroxymethyl)cyclopentyl]azanium is sourced from PubChem (CID 145156748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).