(3S)-3-amino-3-(2-bromo-5-methoxyphenyl)-2,2-difluoropropan-1-ol

C10H12BrF2NO2 — CID 171248012

IUPAC(3S)-3-amino-3-(2-bromo-5-methoxyphenyl)-2,2-difluoropropan-1-ol
SMILESCOc1ccc(Br)c([C@H](N)C(F)(F)CO)c1
InChIInChI=1S/C10H12BrF2NO2/c1-16-6-2-3-8(11)7(4-6)9(14)10(12,13)5-15/h2-4,9,15H,5,14H2,1H3/t9-/m0/s1
InChIKeyMLLDZOMQNXKLST-VIFPVBQESA-N
MW296.11 g/mol
LogP2.09
Rot. Bonds4

About (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)-2,2-difluoropropan-1-ol

(3S)-3-amino-3-(2-bromo-5-methoxyphenyl)-2,2-difluoropropan-1-ol (PubChem CID 171248012) has the molecular formula C10H12BrF2NO2 and a molecular weight of 296.11 g/mol. Its IUPAC name is (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-3-(2-bromo-5-methoxyphenyl)-2,2-difluoropropan-1-ol
PubChem CID171248012
Molecular FormulaC10H12BrF2NO2
Molecular Weight296.11 g/mol
Exact Mass295.00
IUPAC Name(3S)-3-amino-3-(2-bromo-5-methoxyphenyl)-2,2-difluoropropan-1-ol
SMILESCOc1ccc(Br)c([C@H](N)C(F)(F)CO)c1
InChIInChI=1S/C10H12BrF2NO2/c1-16-6-2-3-8(11)7(4-6)9(14)10(12,13)5-15/h2-4,9,15H,5,14H2,1H3/t9-/m0/s1
InChIKeyMLLDZOMQNXKLST-VIFPVBQESA-N
XLogP2.09
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.11
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-bromo-4-methoxyphenol;hydrochloride
CID 171254342
(3S)-3-amino-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 171249128
(3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)-2,2-difluoropropan-1-ol
CID 171244525
1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 105156340
(3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propan-1-ol;hydrochloride
CID 171239899
(3R)-3-amino-2,2-difluoro-3-(3-methoxyphenyl)propan-1-ol
CID 171239633
(1S)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine
CID 130673057
(3R)-3-amino-2,2-difluoro-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
CID 171239383
(3R)-3-amino-3-(3,5-dimethoxyphenyl)-2,2-difluoropropan-1-ol
CID 171239433
(1R)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171224399
(3S)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropan-1-ol
CID 131483084
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-methoxyphenol;hydrochloride
CID 171246564

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)-2,2-difluoropropan-1-ol?
The IUPAC name of (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)-2,2-difluoropropan-1-ol (CID 171248012) is (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)-2,2-difluoropropan-1-ol.
What is the SMILES notation for (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)-2,2-difluoropropan-1-ol?
The canonical SMILES for (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)-2,2-difluoropropan-1-ol is COc1ccc(Br)c([C@H](N)C(F)(F)CO)c1.
What is the InChIKey of (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)-2,2-difluoropropan-1-ol?
The InChIKey is MLLDZOMQNXKLST-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12BrF2NO2/c1-16-6-2-3-8(11)7(4-6)9(14)10(12,13)5-15/h2-4,9,15H,5,14H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)-2,2-difluoropropan-1-ol?
(3S)-3-amino-3-(2-bromo-5-methoxyphenyl)-2,2-difluoropropan-1-ol has a molecular weight of 296.11 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)-2,2-difluoropropan-1-ol is sourced from PubChem (CID 171248012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).