N-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine

C16H14BrF2NO — CID 106263406

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
SMILESFc1ccc(Br)c(F)c1CNC1CCOc2ccccc21
InChIInChI=1S/C16H14BrF2NO/c17-12-5-6-13(18)11(16(12)19)9-20-14-7-8-21-15-4-2-1-3-10(14)15/h1-6,14,20H,7-9H2
InChIKeyJQICYWXOICIXMB-UHFFFAOYSA-N
MW354.19 g/mol
LogP4.34
Rot. Bonds3

About N-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine

N-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine (PubChem CID 106263406) has the molecular formula C16H14BrF2NO and a molecular weight of 354.19 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
PubChem CID106263406
Molecular FormulaC16H14BrF2NO
Molecular Weight354.19 g/mol
Exact Mass353.02
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
SMILESFc1ccc(Br)c(F)c1CNC1CCOc2ccccc21
InChIInChI=1S/C16H14BrF2NO/c17-12-5-6-13(18)11(16(12)19)9-20-14-7-8-21-15-4-2-1-3-10(14)15/h1-6,14,20H,7-9H2
InChIKeyJQICYWXOICIXMB-UHFFFAOYSA-N
XLogP4.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromo-5-fluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 61015894
N-[(3,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 63051373
4-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]-2,6-difluorophenol
CID 79831854
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 102833135
N-[(5-bromo-2-chlorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 103792365
N-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 43223509
N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 43221297
N-(cyclopropylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 43190759
N-(1,2,4-oxadiazol-3-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 106393066
N-(pyrimidin-5-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 62760281
N-(2-bromo-4,6-difluorophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43347570
2-(3,4-dihydro-2H-chromen-4-ylamino)acetonitrile
CID 62367299

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine (CID 106263406) is N-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine is Fc1ccc(Br)c(F)c1CNC1CCOc2ccccc21.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is JQICYWXOICIXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2NO/c17-12-5-6-13(18)11(16(12)19)9-20-14-7-8-21-15-4-2-1-3-10(14)15/h1-6,14,20H,7-9H2.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine?
N-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 354.19 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 106263406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).