(2R)-2-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methylamino]propan-1-ol

C12H16BrF2NO3 — CID 110905821

IUPAC(2R)-2-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methylamino]propan-1-ol
SMILESCOc1cc(CN[C@H](C)CO)cc(Br)c1OC(F)F
InChIInChI=1S/C12H16BrF2NO3/c1-7(6-17)16-5-8-3-9(13)11(19-12(14)15)10(4-8)18-2/h3-4,7,12,16-17H,5-6H2,1-2H3/t7-/m1/s1
InChIKeyLMJYHZMLDYTTOP-SSDOTTSWSA-N
MW340.16 g/mol
LogP2.53
Rot. Bonds7

About (2R)-2-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methylamino]propan-1-ol

(2R)-2-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methylamino]propan-1-ol (PubChem CID 110905821) has the molecular formula C12H16BrF2NO3 and a molecular weight of 340.16 g/mol. Its IUPAC name is (2R)-2-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methylamino]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methylamino]propan-1-ol
PubChem CID110905821
Molecular FormulaC12H16BrF2NO3
Molecular Weight340.16 g/mol
Exact Mass339.03
IUPAC Name(2R)-2-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methylamino]propan-1-ol
SMILESCOc1cc(CN[C@H](C)CO)cc(Br)c1OC(F)F
InChIInChI=1S/C12H16BrF2NO3/c1-7(6-17)16-5-8-3-9(13)11(19-12(14)15)10(4-8)18-2/h3-4,7,12,16-17H,5-6H2,1-2H3/t7-/m1/s1
InChIKeyLMJYHZMLDYTTOP-SSDOTTSWSA-N
XLogP2.53
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.16
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]ethanamine
CID 43622358
(2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine
CID 40726497
[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methanamine
CID 43622273
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine
CID 103901641
(2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol
CID 40726282
N-[(3-bromo-5-methoxy-4-pentan-2-yloxyphenyl)methyl]propan-2-amine
CID 107890869
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 111448708
N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 78895583
(2R)-2-[(3,4-dimethoxyphenyl)methylamino]propan-1-ol
CID 114985562
(2S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol
CID 40726286
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]octan-2-amine
CID 43220769
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methylpentan-2-amine
CID 61463534

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methylamino]propan-1-ol?
The IUPAC name of (2R)-2-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methylamino]propan-1-ol (CID 110905821) is (2R)-2-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methylamino]propan-1-ol.
What is the SMILES notation for (2R)-2-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methylamino]propan-1-ol?
The canonical SMILES for (2R)-2-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methylamino]propan-1-ol is COc1cc(CN[C@H](C)CO)cc(Br)c1OC(F)F.
What is the InChIKey of (2R)-2-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methylamino]propan-1-ol?
The InChIKey is LMJYHZMLDYTTOP-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H16BrF2NO3/c1-7(6-17)16-5-8-3-9(13)11(19-12(14)15)10(4-8)18-2/h3-4,7,12,16-17H,5-6H2,1-2H3/t7-/m1/s1.
What are the key properties of (2R)-2-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methylamino]propan-1-ol?
(2R)-2-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methylamino]propan-1-ol has a molecular weight of 340.16 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methylamino]propan-1-ol is sourced from PubChem (CID 110905821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).