2-[[(4-bromo-5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3-chlorophenol

C16H14BrClFNO — CID 167981267

IUPAC2-[[(4-bromo-5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3-chlorophenol
SMILESOc1cccc(Cl)c1CNC1CCc2c1ccc(F)c2Br
InChIInChI=1S/C16H14BrClFNO/c17-16-10-5-7-14(9(10)4-6-13(16)19)20-8-11-12(18)2-1-3-15(11)21/h1-4,6,14,20-21H,5,7-8H2
InChIKeyKCTBXABDHCPEPO-UHFFFAOYSA-N
MW370.65 g/mol
LogP4.72
Rot. Bonds3

About 2-[[(4-bromo-5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3-chlorophenol

2-[[(4-bromo-5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3-chlorophenol (PubChem CID 167981267) has the molecular formula C16H14BrClFNO and a molecular weight of 370.65 g/mol. Its IUPAC name is 2-[[(4-bromo-5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3-chlorophenol.

Molecular Properties

Compound Name2-[[(4-bromo-5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3-chlorophenol
PubChem CID167981267
Molecular FormulaC16H14BrClFNO
Molecular Weight370.65 g/mol
Exact Mass368.99
IUPAC Name2-[[(4-bromo-5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3-chlorophenol
SMILESOc1cccc(Cl)c1CNC1CCc2c1ccc(F)c2Br
InChIInChI=1S/C16H14BrClFNO/c17-16-10-5-7-14(9(10)4-6-13(16)19)20-8-11-12(18)2-1-3-15(11)21/h1-4,6,14,20-21H,5,7-8H2
InChIKeyKCTBXABDHCPEPO-UHFFFAOYSA-N
XLogP4.72
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.65
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chloro-6-methoxyphenyl)methylamino]-2,3-dihydro-1H-inden-4-ol
CID 103291925
1-[(2-chlorophenyl)methylamino]-2,3-dihydro-1H-inden-4-ol
CID 43636953
N-[(2-chlorophenyl)methyl]-4-fluoro-2,3-dihydro-1H-inden-1-amine
CID 78978173
N-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 43181892
2-chloro-4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-fluorophenol
CID 142098971
1-[(3-bromophenyl)methylamino]-2,3-dihydro-1H-inden-4-ol
CID 61401434
1-[(5-bromothiophen-2-yl)methylamino]-2,3-dihydro-1H-inden-4-ol
CID 54900064
N-[(2-chloro-6-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840949
3-chloro-2-[[(1-oxothian-4-yl)amino]methyl]phenol
CID 104665764
3-chloro-2-[[(2,5-difluorophenyl)methylamino]methyl]phenol
CID 78960259
1-(4-chloro-2-fluoroanilino)-2,3-dihydro-1H-inden-4-ol
CID 43716642
3-chloro-2-[[(3-ethyl-2-methylcyclopentyl)amino]methyl]phenol
CID 113276518

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromo-5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3-chlorophenol?
The IUPAC name of 2-[[(4-bromo-5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3-chlorophenol (CID 167981267) is 2-[[(4-bromo-5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3-chlorophenol.
What is the SMILES notation for 2-[[(4-bromo-5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3-chlorophenol?
The canonical SMILES for 2-[[(4-bromo-5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3-chlorophenol is Oc1cccc(Cl)c1CNC1CCc2c1ccc(F)c2Br.
What is the InChIKey of 2-[[(4-bromo-5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3-chlorophenol?
The InChIKey is KCTBXABDHCPEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClFNO/c17-16-10-5-7-14(9(10)4-6-13(16)19)20-8-11-12(18)2-1-3-15(11)21/h1-4,6,14,20-21H,5,7-8H2.
What are the key properties of 2-[[(4-bromo-5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3-chlorophenol?
2-[[(4-bromo-5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3-chlorophenol has a molecular weight of 370.65 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromo-5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]-3-chlorophenol is sourced from PubChem (CID 167981267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).