2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine

C16H17FN2 — CID 39358153

IUPAC2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine
SMILESNc1ccc2c(c1)CN(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C16H17FN2/c17-15-4-1-12(2-5-15)10-19-8-7-13-3-6-16(18)9-14(13)11-19/h1-6,9H,7-8,10-11,18H2
InChIKeyBVHDVVANFMRZSP-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.97
Rot. Bonds2

About 2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine

2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine (PubChem CID 39358153) has the molecular formula C16H17FN2 and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine
PubChem CID39358153
Molecular FormulaC16H17FN2
Molecular Weight256.32 g/mol
Exact Mass256.14
IUPAC Name2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine
SMILESNc1ccc2c(c1)CN(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C16H17FN2/c17-15-4-1-12(2-5-15)10-19-8-7-13-3-6-16(18)9-14(13)11-19/h1-6,9H,7-8,10-11,18H2
InChIKeyBVHDVVANFMRZSP-UHFFFAOYSA-N
XLogP2.97
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.97
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-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine (CID 39358153) is 2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine is Nc1ccc2c(c1)CN(Cc1ccc(F)cc1)CC2.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine?
The InChIKey is BVHDVVANFMRZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2/c17-15-4-1-12(2-5-15)10-19-8-7-13-3-6-16(18)9-14(13)11-19/h1-6,9H,7-8,10-11,18H2.
What are the key properties of 2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine?
2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine has a molecular weight of 256.32 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine is sourced from PubChem (CID 39358153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).