[7,8-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone

C18H13F6NO — CID 12629572

IUPAC[7,8-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCc2ccc(C(F)(F)F)c(C(F)(F)F)c2C1
InChIInChI=1S/C18H13F6NO/c19-17(20,21)14-7-6-11-8-9-25(10-13(11)15(14)18(22,23)24)16(26)12-4-2-1-3-5-12/h1-7H,8-10H2
InChIKeyWXHRONDOKKSTKU-UHFFFAOYSA-N
MW373.30 g/mol
LogP4.92
Rot. Bonds1

About [7,8-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone

[7,8-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone (PubChem CID 12629572) has the molecular formula C18H13F6NO and a molecular weight of 373.30 g/mol. Its IUPAC name is [7,8-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[7,8-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
PubChem CID12629572
Molecular FormulaC18H13F6NO
Molecular Weight373.30 g/mol
Exact Mass373.09
IUPAC Name[7,8-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCc2ccc(C(F)(F)F)c(C(F)(F)F)c2C1
InChIInChI=1S/C18H13F6NO/c19-17(20,21)14-7-6-11-8-9-25(10-13(11)15(14)18(22,23)24)16(26)12-4-2-1-3-5-12/h1-7H,8-10H2
InChIKeyWXHRONDOKKSTKU-UHFFFAOYSA-N
XLogP4.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-Azatricyclo[7.3.1.0,5,13]trideca-1(12),5(13),6,8,10-pentaen-2-one
CID 10130246
4-Benzyl-1-(3-methylbenzoyl)piperidine
CID 1378917
N-(4-Methylbenzoyl)-4-benzylpiperidine
CID 1415427
2-Benzyl-1H-benzo(de)isoquinoline-1,3(2H)-dione
CID 267579
2-Naphthalenyl-1-piperidinylmethanone
CID 593461
Naphthalen-2-yl(pyrrolidin-1-yl)methanone
CID 795353
2-(3-Dimethylamino-propyl)-benzo[de]isoquinoline-1,3-dione
CID 2834616
(4-Benzylpiperidin-1-yl)(2-fluorophenyl)methanone
CID 667749
N-methyl-N-(2-{1-[(2-methylphenyl)methyl]piperidin-4-yl}ethyl)benzamide hydrochloride
CID 14553615
VU0240382
CID 51346799
N,N-Diethyl-4-[piperidin-4-ylidene-(3-trifluoromethyl-phenyl)-methyl]-benzamide
CID 10001960
N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25218397

Frequently Asked Questions

What is the IUPAC name of [7,8-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone?
The IUPAC name of [7,8-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone (CID 12629572) is [7,8-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone.
What is the SMILES notation for [7,8-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone?
The canonical SMILES for [7,8-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone is O=C(c1ccccc1)N1CCc2ccc(C(F)(F)F)c(C(F)(F)F)c2C1.
What is the InChIKey of [7,8-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone?
The InChIKey is WXHRONDOKKSTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6NO/c19-17(20,21)14-7-6-11-8-9-25(10-13(11)15(14)18(22,23)24)16(26)12-4-2-1-3-5-12/h1-7H,8-10H2.
What are the key properties of [7,8-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone?
[7,8-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone has a molecular weight of 373.30 g/mol, XLogP of 4.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [7,8-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone is sourced from PubChem (CID 12629572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).