2-[(1R)-1-aminobutyl]-3-bromo-6-fluorophenol

C10H13BrFNO — CID 130647359

IUPAC2-[(1R)-1-aminobutyl]-3-bromo-6-fluorophenol
SMILESCCC[C@@H](N)c1c(Br)ccc(F)c1O
InChIInChI=1S/C10H13BrFNO/c1-2-3-8(13)9-6(11)4-5-7(12)10(9)14/h4-5,8,14H,2-3,13H2,1H3/t8-/m1/s1
InChIKeyDPYUEMVBWFJOJZ-MRVPVSSYSA-N
MW262.12 g/mol
LogP3.09
Rot. Bonds3

About 2-[(1R)-1-aminobutyl]-3-bromo-6-fluorophenol

2-[(1R)-1-aminobutyl]-3-bromo-6-fluorophenol (PubChem CID 130647359) has the molecular formula C10H13BrFNO and a molecular weight of 262.12 g/mol. Its IUPAC name is 2-[(1R)-1-aminobutyl]-3-bromo-6-fluorophenol.

Molecular Properties

Compound Name2-[(1R)-1-aminobutyl]-3-bromo-6-fluorophenol
PubChem CID130647359
Molecular FormulaC10H13BrFNO
Molecular Weight262.12 g/mol
Exact Mass261.02
IUPAC Name2-[(1R)-1-aminobutyl]-3-bromo-6-fluorophenol
SMILESCCC[C@@H](N)c1c(Br)ccc(F)c1O
InChIInChI=1S/C10H13BrFNO/c1-2-3-8(13)9-6(11)4-5-7(12)10(9)14/h4-5,8,14H,2-3,13H2,1H3/t8-/m1/s1
InChIKeyDPYUEMVBWFJOJZ-MRVPVSSYSA-N
XLogP3.09
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.12
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-aminobutyl]-3,6-dibromophenol;hydrochloride
CID 171253320
2-[(1S)-1-amino-3-hydroxypropyl]-3-bromo-6-fluorophenol;hydrochloride
CID 171253035
6-amino-2-[(1S)-1-aminobutyl]-3-bromophenol;hydrochloride
CID 171253086
2-[(1S)-1-aminobutyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253553
2-[(1R)-1-aminoethyl]-3-bromo-6-fluorophenol
CID 130885199
2-[(1S)-1-aminobutyl]-6-bromo-3,4-difluorophenol;hydrochloride
CID 171254514
6-[(1R)-1-aminobutyl]-3-fluoro-2-methylphenol
CID 55274846
2-[(1S)-1-aminopropyl]-3,6-difluorophenol
CID 131195771
3-bromo-2-(difluoromethyl)-6-fluorophenol
CID 130987254
1-(3-bromo-2,6-difluorophenyl)pentan-1-amine
CID 103947002
2-(1-amino-3-hydroxypropyl)-3,6-difluorophenol
CID 131010821
(1R)-1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79021010

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-aminobutyl]-3-bromo-6-fluorophenol?
The IUPAC name of 2-[(1R)-1-aminobutyl]-3-bromo-6-fluorophenol (CID 130647359) is 2-[(1R)-1-aminobutyl]-3-bromo-6-fluorophenol.
What is the SMILES notation for 2-[(1R)-1-aminobutyl]-3-bromo-6-fluorophenol?
The canonical SMILES for 2-[(1R)-1-aminobutyl]-3-bromo-6-fluorophenol is CCC[C@@H](N)c1c(Br)ccc(F)c1O.
What is the InChIKey of 2-[(1R)-1-aminobutyl]-3-bromo-6-fluorophenol?
The InChIKey is DPYUEMVBWFJOJZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H13BrFNO/c1-2-3-8(13)9-6(11)4-5-7(12)10(9)14/h4-5,8,14H,2-3,13H2,1H3/t8-/m1/s1.
What are the key properties of 2-[(1R)-1-aminobutyl]-3-bromo-6-fluorophenol?
2-[(1R)-1-aminobutyl]-3-bromo-6-fluorophenol has a molecular weight of 262.12 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-aminobutyl]-3-bromo-6-fluorophenol is sourced from PubChem (CID 130647359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).