N-[(4-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine

C15H13BrFNO — CID 43426557

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
SMILESFc1cc(Br)ccc1CNc1ccc2c(c1)CCO2
InChIInChI=1S/C15H13BrFNO/c16-12-2-1-11(14(17)8-12)9-18-13-3-4-15-10(7-13)5-6-19-15/h1-4,7-8,18H,5-6,9H2
InChIKeyROLCBEOJEORWMM-UHFFFAOYSA-N
MW322.18 g/mol
LogP4.14
Rot. Bonds3

About N-[(4-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine

N-[(4-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine (PubChem CID 43426557) has the molecular formula C15H13BrFNO and a molecular weight of 322.18 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
PubChem CID43426557
Molecular FormulaC15H13BrFNO
Molecular Weight322.18 g/mol
Exact Mass321.02
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
SMILESFc1cc(Br)ccc1CNc1ccc2c(c1)CCO2
InChIInChI=1S/C15H13BrFNO/c16-12-2-1-11(14(17)8-12)9-18-13-3-4-15-10(7-13)5-6-19-15/h1-4,7-8,18H,5-6,9H2
InChIKeyROLCBEOJEORWMM-UHFFFAOYSA-N
XLogP4.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 115762404
N-[(3,4-difluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732631
N-[(4-chloro-2-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 104854209
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43788545
N-[(4-bromo-2-fluorophenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676295
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732713
N-(1,3-benzodioxol-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
CID 43732597
N-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-3-methylaniline
CID 55194295
N-[(2,3-dichlorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732600
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-amine
CID 82963206
N-[(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 105401308
5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-fluorobenzonitrile
CID 103756683

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine (CID 43426557) is N-[(4-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine is Fc1cc(Br)ccc1CNc1ccc2c(c1)CCO2.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
The InChIKey is ROLCBEOJEORWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO/c16-12-2-1-11(14(17)8-12)9-18-13-3-4-15-10(7-13)5-6-19-15/h1-4,7-8,18H,5-6,9H2.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
N-[(4-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine has a molecular weight of 322.18 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine is sourced from PubChem (CID 43426557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).