(3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C16H13F2NO — CID 3479388

IUPAC(3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(F)cc(F)c1)N1CCc2ccccc2C1
InChIInChI=1S/C16H13F2NO/c17-14-7-13(8-15(18)9-14)16(20)19-6-5-11-3-1-2-4-12(11)10-19/h1-4,7-9H,5-6,10H2
InChIKeyJCIBLLRXZZTQQS-UHFFFAOYSA-N
MW273.28 g/mol
LogP3.16
Rot. Bonds1

About (3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

(3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 3479388) has the molecular formula C16H13F2NO and a molecular weight of 273.28 g/mol. Its IUPAC name is (3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID3479388
Molecular FormulaC16H13F2NO
Molecular Weight273.28 g/mol
Exact Mass273.10
IUPAC Name(3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(F)cc(F)c1)N1CCc2ccccc2C1
InChIInChI=1S/C16H13F2NO/c17-14-7-13(8-15(18)9-14)16(20)19-6-5-11-3-1-2-4-12(11)10-19/h1-4,7-9H,5-6,10H2
InChIKeyJCIBLLRXZZTQQS-UHFFFAOYSA-N
XLogP3.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2,6-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 890837
3,4-dihydro-1H-isoquinolin-2-yl-(2-fluorophenyl)methanone
CID 669198
(3,5-difluorophenyl)-(2,3-dihydroindol-1-yl)methanone
CID 4815727
N-(2,6-difluorophenyl)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide
CID 109055372
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-5-fluorophenyl)methanone
CID 114523295
1,3-dihydroisoindol-2-yl-(4-fluorophenyl)methanone
CID 62230828
3,4-dihydro-1H-isoquinolin-2-yl-(4-hydrazinylphenyl)methanone
CID 62249019
(4-bromo-2-fluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 24696867
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-fluorophenyl)benzamide
CID 109047920
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]acetamide
CID 690423
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylbenzenesulfonamide
CID 110678059
(3-fluorophenyl)-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110726071

Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 3479388) is (3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1cc(F)cc(F)c1)N1CCc2ccccc2C1.
What is the InChIKey of (3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is JCIBLLRXZZTQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO/c17-14-7-13(8-15(18)9-14)16(20)19-6-5-11-3-1-2-4-12(11)10-19/h1-4,7-9H,5-6,10H2.
What are the key properties of (3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 273.28 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 3479388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).