N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-fluorobenzamide

C17H16FNO2 — CID 2953253

IUPACN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-fluorobenzamide
SMILESO=C(NCC1OCCc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C17H16FNO2/c18-14-7-5-13(6-8-14)17(20)19-11-16-15-4-2-1-3-12(15)9-10-21-16/h1-8,16H,9-11H2,(H,19,20)
InChIKeyIPHGCYFWHNJLAM-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.87
Rot. Bonds3

About N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-fluorobenzamide

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-fluorobenzamide (PubChem CID 2953253) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-fluorobenzamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-fluorobenzamide
PubChem CID2953253
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-fluorobenzamide
SMILESO=C(NCC1OCCc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C17H16FNO2/c18-14-7-5-13(6-8-14)17(20)19-11-16-15-4-2-1-3-12(15)9-10-21-16/h1-8,16H,9-11H2,(H,19,20)
InChIKeyIPHGCYFWHNJLAM-UHFFFAOYSA-N
XLogP2.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-fluorobenzamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-fluorobenzamide (CID 2953253) is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-fluorobenzamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-fluorobenzamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-fluorobenzamide is O=C(NCC1OCCc2ccccc21)c1ccc(F)cc1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-fluorobenzamide?
The InChIKey is IPHGCYFWHNJLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2/c18-14-7-5-13(6-8-14)17(20)19-11-16-15-4-2-1-3-12(15)9-10-21-16/h1-8,16H,9-11H2,(H,19,20).
What are the key properties of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-fluorobenzamide?
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-fluorobenzamide has a molecular weight of 285.32 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-fluorobenzamide is sourced from PubChem (CID 2953253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).