3-amino-1-(2-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)propan-1-ol

C16H16BrF2NO — CID 81116828

IUPAC3-amino-1-(2-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)propan-1-ol
SMILESCc1ccc(Br)c(C(O)C(CN)c2cc(F)cc(F)c2)c1
InChIInChI=1S/C16H16BrF2NO/c1-9-2-3-15(17)13(4-9)16(21)14(8-20)10-5-11(18)7-12(19)6-10/h2-7,14,16,21H,8,20H2,1H3
InChIKeyZYPMECFOANMFKU-UHFFFAOYSA-N
MW356.21 g/mol
LogP3.81
Rot. Bonds4

About 3-amino-1-(2-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)propan-1-ol

3-amino-1-(2-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)propan-1-ol (PubChem CID 81116828) has the molecular formula C16H16BrF2NO and a molecular weight of 356.21 g/mol. Its IUPAC name is 3-amino-1-(2-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)propan-1-ol.

Molecular Properties

Compound Name3-amino-1-(2-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)propan-1-ol
PubChem CID81116828
Molecular FormulaC16H16BrF2NO
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC Name3-amino-1-(2-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)propan-1-ol
SMILESCc1ccc(Br)c(C(O)C(CN)c2cc(F)cc(F)c2)c1
InChIInChI=1S/C16H16BrF2NO/c1-9-2-3-15(17)13(4-9)16(21)14(8-20)10-5-11(18)7-12(19)6-10/h2-7,14,16,21H,8,20H2,1H3
InChIKeyZYPMECFOANMFKU-UHFFFAOYSA-N
XLogP3.81
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(2-bromo-5-methylphenyl)-2-(3,4-dichlorophenyl)propan-1-ol
CID 81117504
3-amino-1-(2,5-dimethylphenyl)-2-(3-fluorophenyl)propan-1-ol
CID 65190697
3-amino-1-(2,5-dibromophenyl)-2-(3-methylphenyl)propan-1-ol
CID 114376075
3-amino-1,2-bis(3,5-difluorophenyl)propan-1-ol
CID 65189287
3-amino-2-(3-bromophenyl)-1-(2-fluoro-5-methylphenyl)propan-1-ol
CID 65188336
3-amino-1-(2-chlorophenyl)-2-(3,5-difluorophenyl)propan-1-ol
CID 65189186
3-amino-1-(2-bromo-5-fluorophenyl)-2-(3-chlorophenyl)propan-1-ol
CID 65186180
3-amino-1-(2,4-dichlorophenyl)-2-(3,5-difluorophenyl)propan-1-ol
CID 65189329
3-amino-1-(2,5-dibromophenyl)-2-phenylpropan-1-ol
CID 114376036
3-amino-2-(3,5-difluorophenyl)-1-(4-methoxyphenyl)propan-1-ol
CID 65189569
3-amino-1-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)propan-1-ol
CID 65309425
1-(2-bromo-5-methylphenyl)-3-chloropropane-1,2-diol
CID 171863103

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)propan-1-ol?
The IUPAC name of 3-amino-1-(2-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)propan-1-ol (CID 81116828) is 3-amino-1-(2-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)propan-1-ol.
What is the SMILES notation for 3-amino-1-(2-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)propan-1-ol?
The canonical SMILES for 3-amino-1-(2-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)propan-1-ol is Cc1ccc(Br)c(C(O)C(CN)c2cc(F)cc(F)c2)c1.
What is the InChIKey of 3-amino-1-(2-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)propan-1-ol?
The InChIKey is ZYPMECFOANMFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NO/c1-9-2-3-15(17)13(4-9)16(21)14(8-20)10-5-11(18)7-12(19)6-10/h2-7,14,16,21H,8,20H2,1H3.
What are the key properties of 3-amino-1-(2-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)propan-1-ol?
3-amino-1-(2-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)propan-1-ol has a molecular weight of 356.21 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)propan-1-ol is sourced from PubChem (CID 81116828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).