2-[(2,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine

C16H16F2N2 — CID 61019122

IUPAC2-[(2,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
SMILESNc1cccc2c1CCN(Cc1cc(F)ccc1F)C2
InChIInChI=1S/C16H16F2N2/c17-13-4-5-15(18)12(8-13)10-20-7-6-14-11(9-20)2-1-3-16(14)19/h1-5,8H,6-7,9-10,19H2
InChIKeyDNUMELUFJSORPN-UHFFFAOYSA-N
MW274.31 g/mol
LogP3.11
Rot. Bonds2

About 2-[(2,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine

2-[(2,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 61019122) has the molecular formula C16H16F2N2 and a molecular weight of 274.31 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID61019122
Molecular FormulaC16H16F2N2
Molecular Weight274.31 g/mol
Exact Mass274.13
IUPAC Name2-[(2,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
SMILESNc1cccc2c1CCN(Cc1cc(F)ccc1F)C2
InChIInChI=1S/C16H16F2N2/c17-13-4-5-15(18)12(8-13)10-20-7-6-14-11(9-20)2-1-3-16(14)19/h1-5,8H,6-7,9-10,19H2
InChIKeyDNUMELUFJSORPN-UHFFFAOYSA-N
XLogP3.11
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of 2-[(2,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine (CID 61019122) is 2-[(2,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine is Nc1cccc2c1CCN(Cc1cc(F)ccc1F)C2.
What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is DNUMELUFJSORPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2/c17-13-4-5-15(18)12(8-13)10-20-7-6-14-11(9-20)2-1-3-16(14)19/h1-5,8H,6-7,9-10,19H2.
What are the key properties of 2-[(2,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
2-[(2,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 274.31 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 61019122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).