3-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dihydroinden-1-ol

C16H14BrF2NO — CID 106265723

IUPAC3-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dihydroinden-1-ol
SMILESNC1CC(O)(Cc2c(F)ccc(Br)c2F)c2ccccc21
InChIInChI=1S/C16H14BrF2NO/c17-12-5-6-13(18)10(15(12)19)7-16(21)8-14(20)9-3-1-2-4-11(9)16/h1-6,14,21H,7-8,20H2
InChIKeyCZCAHOZHNYRREE-UHFFFAOYSA-N
MW354.19 g/mol
LogP3.56
Rot. Bonds2

About 3-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dihydroinden-1-ol

3-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dihydroinden-1-ol (PubChem CID 106265723) has the molecular formula C16H14BrF2NO and a molecular weight of 354.19 g/mol. Its IUPAC name is 3-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dihydroinden-1-ol.

Molecular Properties

Compound Name3-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dihydroinden-1-ol
PubChem CID106265723
Molecular FormulaC16H14BrF2NO
Molecular Weight354.19 g/mol
Exact Mass353.02
IUPAC Name3-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dihydroinden-1-ol
SMILESNC1CC(O)(Cc2c(F)ccc(Br)c2F)c2ccccc21
InChIInChI=1S/C16H14BrF2NO/c17-12-5-6-13(18)10(15(12)19)7-16(21)8-14(20)9-3-1-2-4-11(9)16/h1-6,14,21H,7-8,20H2
InChIKeyCZCAHOZHNYRREE-UHFFFAOYSA-N
XLogP3.56
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-6-bromo-2,3-dihydro-1H-inden-1-ol
CID 82158932
3-Amino-1-(5-bromo-2-fluorophenyl)cyclopentan-1-ol
CID 80561847
3-Amino-1-(3-bromo-2-fluorophenyl)cyclopentan-1-ol
CID 106644507
3-Amino-1-(3-bromo-2,6-difluorophenyl)cyclopentan-1-ol
CID 106941420
3-Amino-1-[(4-fluoro-2-methylphenyl)methyl]-2,3-dihydroinden-1-ol
CID 107089507
3-Amino-1-[(5-fluoro-2-methylphenyl)methyl]-2,3-dihydroinden-1-ol
CID 107089511
3-Amino-1-(4-bromo-3-chloro-2-fluorophenyl)-2,3-dihydroinden-1-ol
CID 107089512
3-Amino-1-[(4-fluorophenyl)methyl]-2,3-dihydroinden-1-ol
CID 107089519
3-Amino-1-(5-fluoro-2-methylphenyl)-2,3-dihydroinden-1-ol
CID 107089524
3-Amino-1-(trifluoromethyl)-2,3-dihydroinden-1-ol
CID 107089541
3-Amino-1-(5-bromo-2-fluorophenyl)-2,3-dihydroinden-1-ol
CID 107089543
3-Amino-1-[(2-bromo-5-fluorophenyl)methyl]-2,3-dihydroinden-1-ol
CID 107089564

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dihydroinden-1-ol?
The IUPAC name of 3-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dihydroinden-1-ol (CID 106265723) is 3-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dihydroinden-1-ol.
What is the SMILES notation for 3-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dihydroinden-1-ol?
The canonical SMILES for 3-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dihydroinden-1-ol is NC1CC(O)(Cc2c(F)ccc(Br)c2F)c2ccccc21.
What is the InChIKey of 3-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dihydroinden-1-ol?
The InChIKey is CZCAHOZHNYRREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2NO/c17-12-5-6-13(18)10(15(12)19)7-16(21)8-14(20)9-3-1-2-4-11(9)16/h1-6,14,21H,7-8,20H2.
What are the key properties of 3-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dihydroinden-1-ol?
3-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dihydroinden-1-ol has a molecular weight of 354.19 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dihydroinden-1-ol is sourced from PubChem (CID 106265723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).