(2S)-2-[1-(3-bromo-5-fluorophenyl)propylamino]propan-1-ol

C12H17BrFNO — CID 103921760

IUPAC(2S)-2-[1-(3-bromo-5-fluorophenyl)propylamino]propan-1-ol
SMILESCCC(N[C@@H](C)CO)c1cc(F)cc(Br)c1
InChIInChI=1S/C12H17BrFNO/c1-3-12(15-8(2)7-16)9-4-10(13)6-11(14)5-9/h4-6,8,12,15-16H,3,7H2,1-2H3/t8-,12?/m0/s1
InChIKeyKPGJXJCQSXWPET-KBPLZSHQSA-N
MW290.18 g/mol
LogP3.01
Rot. Bonds5

About (2S)-2-[1-(3-bromo-5-fluorophenyl)propylamino]propan-1-ol

(2S)-2-[1-(3-bromo-5-fluorophenyl)propylamino]propan-1-ol (PubChem CID 103921760) has the molecular formula C12H17BrFNO and a molecular weight of 290.18 g/mol. Its IUPAC name is (2S)-2-[1-(3-bromo-5-fluorophenyl)propylamino]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[1-(3-bromo-5-fluorophenyl)propylamino]propan-1-ol
PubChem CID103921760
Molecular FormulaC12H17BrFNO
Molecular Weight290.18 g/mol
Exact Mass289.05
IUPAC Name(2S)-2-[1-(3-bromo-5-fluorophenyl)propylamino]propan-1-ol
SMILESCCC(N[C@@H](C)CO)c1cc(F)cc(Br)c1
InChIInChI=1S/C12H17BrFNO/c1-3-12(15-8(2)7-16)9-4-10(13)6-11(14)5-9/h4-6,8,12,15-16H,3,7H2,1-2H3/t8-,12?/m0/s1
InChIKeyKPGJXJCQSXWPET-KBPLZSHQSA-N
XLogP3.01
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[[(1S)-1-(4-fluorophenyl)propyl]amino]propan-1-ol
CID 93082731
(2S)-2-(3-bromo-5-fluorophenyl)propan-1-ol
CID 118056013
1-bromo-3-butan-2-yl-5-fluorobenzene
CID 130384481
2-(butan-2-ylamino)-2-(3-chloro-5-fluorophenyl)ethanol
CID 114454318
3-bromo-5-fluoro-N-(1-hydroxypropan-2-yl)benzamide
CID 43476832
(2R)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol
CID 66514747
(2R)-2-[1-(2-bromophenyl)propylamino]propan-1-ol
CID 103778600
1-(3-bromo-5-fluorophenyl)-2-methylbutan-1-amine
CID 79446725
1-(3-bromo-5-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine
CID 66424843
(2S)-2-[[(1S)-1-(4-methylphenyl)propyl]amino]propan-1-ol
CID 93082647
tert-butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamate
CID 118054562
1-(3-bromo-5-fluorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 66423655

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(3-bromo-5-fluorophenyl)propylamino]propan-1-ol?
The IUPAC name of (2S)-2-[1-(3-bromo-5-fluorophenyl)propylamino]propan-1-ol (CID 103921760) is (2S)-2-[1-(3-bromo-5-fluorophenyl)propylamino]propan-1-ol.
What is the SMILES notation for (2S)-2-[1-(3-bromo-5-fluorophenyl)propylamino]propan-1-ol?
The canonical SMILES for (2S)-2-[1-(3-bromo-5-fluorophenyl)propylamino]propan-1-ol is CCC(N[C@@H](C)CO)c1cc(F)cc(Br)c1.
What is the InChIKey of (2S)-2-[1-(3-bromo-5-fluorophenyl)propylamino]propan-1-ol?
The InChIKey is KPGJXJCQSXWPET-KBPLZSHQSA-N. The full InChI is InChI=1S/C12H17BrFNO/c1-3-12(15-8(2)7-16)9-4-10(13)6-11(14)5-9/h4-6,8,12,15-16H,3,7H2,1-2H3/t8-,12?/m0/s1.
What are the key properties of (2S)-2-[1-(3-bromo-5-fluorophenyl)propylamino]propan-1-ol?
(2S)-2-[1-(3-bromo-5-fluorophenyl)propylamino]propan-1-ol has a molecular weight of 290.18 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(3-bromo-5-fluorophenyl)propylamino]propan-1-ol is sourced from PubChem (CID 103921760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).