(1S,2R)-1-amino-1-(4-bromo-3-fluorophenyl)-5-methylhexan-2-ol

C13H19BrFNO — CID 171267231

IUPAC(1S,2R)-1-amino-1-(4-bromo-3-fluorophenyl)-5-methylhexan-2-ol
SMILESCC(C)CC[C@@H](O)[C@@H](N)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H19BrFNO/c1-8(2)3-6-12(17)13(16)9-4-5-10(14)11(15)7-9/h4-5,7-8,12-13,17H,3,6,16H2,1-2H3/t12-,13+/m1/s1
InChIKeyWRYZDMSYVDESDT-OLZOCXBDSA-N
MW304.20 g/mol
LogP3.39
Rot. Bonds5

About (1S,2R)-1-amino-1-(4-bromo-3-fluorophenyl)-5-methylhexan-2-ol

(1S,2R)-1-amino-1-(4-bromo-3-fluorophenyl)-5-methylhexan-2-ol (PubChem CID 171267231) has the molecular formula C13H19BrFNO and a molecular weight of 304.20 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(4-bromo-3-fluorophenyl)-5-methylhexan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(4-bromo-3-fluorophenyl)-5-methylhexan-2-ol
PubChem CID171267231
Molecular FormulaC13H19BrFNO
Molecular Weight304.20 g/mol
Exact Mass303.06
IUPAC Name(1S,2R)-1-amino-1-(4-bromo-3-fluorophenyl)-5-methylhexan-2-ol
SMILESCC(C)CC[C@@H](O)[C@@H](N)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H19BrFNO/c1-8(2)3-6-12(17)13(16)9-4-5-10(14)11(15)7-9/h4-5,7-8,12-13,17H,3,6,16H2,1-2H3/t12-,13+/m1/s1
InChIKeyWRYZDMSYVDESDT-OLZOCXBDSA-N
XLogP3.39
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R)-1-amino-1-(4-bromo-3-fluorophenyl)pentan-2-ol
CID 171267227
(1S,2R)-1-amino-1-(3,4-dibromophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171271478
(1S,2R)-1-amino-1-(4-chloro-3-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171269676
(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol
CID 171262219
(1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-ol
CID 171261448
(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171262220
(1R,2S)-1-amino-1-(3-bromo-4-chlorophenyl)-5-methylhexan-2-ol
CID 171262140
(1S)-1-(4-bromo-3-fluorophenyl)-2-methylpropan-1-amine
CID 131093458
(1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171261836
(1S)-1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171221336
(1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol
CID 171268511
(1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171268512

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(4-bromo-3-fluorophenyl)-5-methylhexan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(4-bromo-3-fluorophenyl)-5-methylhexan-2-ol (CID 171267231) is (1S,2R)-1-amino-1-(4-bromo-3-fluorophenyl)-5-methylhexan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(4-bromo-3-fluorophenyl)-5-methylhexan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(4-bromo-3-fluorophenyl)-5-methylhexan-2-ol is CC(C)CC[C@@H](O)[C@@H](N)c1ccc(Br)c(F)c1.
What is the InChIKey of (1S,2R)-1-amino-1-(4-bromo-3-fluorophenyl)-5-methylhexan-2-ol?
The InChIKey is WRYZDMSYVDESDT-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H19BrFNO/c1-8(2)3-6-12(17)13(16)9-4-5-10(14)11(15)7-9/h4-5,7-8,12-13,17H,3,6,16H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-(4-bromo-3-fluorophenyl)-5-methylhexan-2-ol?
(1S,2R)-1-amino-1-(4-bromo-3-fluorophenyl)-5-methylhexan-2-ol has a molecular weight of 304.20 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(4-bromo-3-fluorophenyl)-5-methylhexan-2-ol is sourced from PubChem (CID 171267231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).