[(1R,4S)-4-[1-(4-bromo-2-fluorophenyl)ethylamino]cyclopent-2-en-1-yl]methanol

C14H17BrFNO — CID 86804132

IUPAC[(1R,4S)-4-[1-(4-bromo-2-fluorophenyl)ethylamino]cyclopent-2-en-1-yl]methanol
SMILESCC(N[C@@H]1C=C[C@H](CO)C1)c1ccc(Br)cc1F
InChIInChI=1S/C14H17BrFNO/c1-9(13-5-3-11(15)7-14(13)16)17-12-4-2-10(6-12)8-18/h2-5,7,9-10,12,17-18H,6,8H2,1H3/t9?,10-,12+/m0/s1
InChIKeyCXUGOEDRMDKTOM-OJBNZGHXSA-N
MW314.20 g/mol
LogP3.18
Rot. Bonds4

About [(1R,4S)-4-[1-(4-bromo-2-fluorophenyl)ethylamino]cyclopent-2-en-1-yl]methanol

[(1R,4S)-4-[1-(4-bromo-2-fluorophenyl)ethylamino]cyclopent-2-en-1-yl]methanol (PubChem CID 86804132) has the molecular formula C14H17BrFNO and a molecular weight of 314.20 g/mol. Its IUPAC name is [(1R,4S)-4-[1-(4-bromo-2-fluorophenyl)ethylamino]cyclopent-2-en-1-yl]methanol.

Molecular Properties

Compound Name[(1R,4S)-4-[1-(4-bromo-2-fluorophenyl)ethylamino]cyclopent-2-en-1-yl]methanol
PubChem CID86804132
Molecular FormulaC14H17BrFNO
Molecular Weight314.20 g/mol
Exact Mass313.05
IUPAC Name[(1R,4S)-4-[1-(4-bromo-2-fluorophenyl)ethylamino]cyclopent-2-en-1-yl]methanol
SMILESCC(N[C@@H]1C=C[C@H](CO)C1)c1ccc(Br)cc1F
InChIInChI=1S/C14H17BrFNO/c1-9(13-5-3-11(15)7-14(13)16)17-12-4-2-10(6-12)8-18/h2-5,7,9-10,12,17-18H,6,8H2,1H3/t9?,10-,12+/m0/s1
InChIKeyCXUGOEDRMDKTOM-OJBNZGHXSA-N
XLogP3.18
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-[1-(4-bromo-2-fluorophenyl)ethylamino]cyclopropyl]methanol
CID 91660867
N-[1-(4-bromo-2-fluorophenyl)ethyl]thiolan-3-amine
CID 102613010
1-(4-bromo-2-fluorophenyl)-N-(dicyclopropylmethyl)ethanamine
CID 82964118
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2,3-dihydro-1H-inden-2-amine
CID 107850002
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2,2-difluoroethanamine
CID 82964200
N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-methylsulfanylcyclopentan-1-amine
CID 102612848
2-[1-(4-bromo-2-fluorophenyl)ethylamino]pentanoic acid
CID 82973499
3-[1-(4-bromo-2-fluorophenyl)ethylamino]propane-1,2-diol
CID 82963254
4-[1-(4-bromo-2-fluorophenyl)ethylamino]butan-2-ol
CID 82964342
N-[1-(4-bromo-2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 81422839
N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(4-chlorophenyl)propan-1-amine
CID 82964918
(1S)-N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 82963738

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-[1-(4-bromo-2-fluorophenyl)ethylamino]cyclopent-2-en-1-yl]methanol?
The IUPAC name of [(1R,4S)-4-[1-(4-bromo-2-fluorophenyl)ethylamino]cyclopent-2-en-1-yl]methanol (CID 86804132) is [(1R,4S)-4-[1-(4-bromo-2-fluorophenyl)ethylamino]cyclopent-2-en-1-yl]methanol.
What is the SMILES notation for [(1R,4S)-4-[1-(4-bromo-2-fluorophenyl)ethylamino]cyclopent-2-en-1-yl]methanol?
The canonical SMILES for [(1R,4S)-4-[1-(4-bromo-2-fluorophenyl)ethylamino]cyclopent-2-en-1-yl]methanol is CC(N[C@@H]1C=C[C@H](CO)C1)c1ccc(Br)cc1F.
What is the InChIKey of [(1R,4S)-4-[1-(4-bromo-2-fluorophenyl)ethylamino]cyclopent-2-en-1-yl]methanol?
The InChIKey is CXUGOEDRMDKTOM-OJBNZGHXSA-N. The full InChI is InChI=1S/C14H17BrFNO/c1-9(13-5-3-11(15)7-14(13)16)17-12-4-2-10(6-12)8-18/h2-5,7,9-10,12,17-18H,6,8H2,1H3/t9?,10-,12+/m0/s1.
What are the key properties of [(1R,4S)-4-[1-(4-bromo-2-fluorophenyl)ethylamino]cyclopent-2-en-1-yl]methanol?
[(1R,4S)-4-[1-(4-bromo-2-fluorophenyl)ethylamino]cyclopent-2-en-1-yl]methanol has a molecular weight of 314.20 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-[1-(4-bromo-2-fluorophenyl)ethylamino]cyclopent-2-en-1-yl]methanol is sourced from PubChem (CID 86804132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).