[3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromen-3-yl]methanamine

C17H17BrFNO — CID 65408075

IUPAC[3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromen-3-yl]methanamine
SMILESNCC1(Cc2ccc(Br)cc2F)COc2ccccc2C1
InChIInChI=1S/C17H17BrFNO/c18-14-6-5-12(15(19)7-14)8-17(10-20)9-13-3-1-2-4-16(13)21-11-17/h1-7H,8-11,20H2
InChIKeyIZEITYJNGOLZKA-UHFFFAOYSA-N
MW350.23 g/mol
LogP3.71
Rot. Bonds3

About [3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromen-3-yl]methanamine

[3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromen-3-yl]methanamine (PubChem CID 65408075) has the molecular formula C17H17BrFNO and a molecular weight of 350.23 g/mol. Its IUPAC name is [3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromen-3-yl]methanamine.

Molecular Properties

Compound Name[3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromen-3-yl]methanamine
PubChem CID65408075
Molecular FormulaC17H17BrFNO
Molecular Weight350.23 g/mol
Exact Mass349.05
IUPAC Name[3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromen-3-yl]methanamine
SMILESNCC1(Cc2ccc(Br)cc2F)COc2ccccc2C1
InChIInChI=1S/C17H17BrFNO/c18-14-6-5-12(15(19)7-14)8-17(10-20)9-13-3-1-2-4-16(13)21-11-17/h1-7H,8-11,20H2
InChIKeyIZEITYJNGOLZKA-UHFFFAOYSA-N
XLogP3.71
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromen-3-yl]methanamine?
The IUPAC name of [3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromen-3-yl]methanamine (CID 65408075) is [3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromen-3-yl]methanamine.
What is the SMILES notation for [3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromen-3-yl]methanamine?
The canonical SMILES for [3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromen-3-yl]methanamine is NCC1(Cc2ccc(Br)cc2F)COc2ccccc2C1.
What is the InChIKey of [3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromen-3-yl]methanamine?
The InChIKey is IZEITYJNGOLZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO/c18-14-6-5-12(15(19)7-14)8-17(10-20)9-13-3-1-2-4-16(13)21-11-17/h1-7H,8-11,20H2.
What are the key properties of [3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromen-3-yl]methanamine?
[3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromen-3-yl]methanamine has a molecular weight of 350.23 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromen-3-yl]methanamine is sourced from PubChem (CID 65408075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).