(4-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone

C16H13ClFNO — CID 116609424

IUPAC(4-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
SMILESO=C(c1ccc2c(c1)CNCC2)c1ccc(Cl)cc1F
InChIInChI=1S/C16H13ClFNO/c17-13-3-4-14(15(18)8-13)16(20)11-2-1-10-5-6-19-9-12(10)7-11/h1-4,7-8,19H,5-6,9H2
InChIKeyQCVPDXAHXBFILZ-UHFFFAOYSA-N
MW289.74 g/mol
LogP3.36
Rot. Bonds2

About (4-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone

(4-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone (PubChem CID 116609424) has the molecular formula C16H13ClFNO and a molecular weight of 289.74 g/mol. Its IUPAC name is (4-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone.

Molecular Properties

Compound Name(4-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
PubChem CID116609424
Molecular FormulaC16H13ClFNO
Molecular Weight289.74 g/mol
Exact Mass289.07
IUPAC Name(4-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
SMILESO=C(c1ccc2c(c1)CNCC2)c1ccc(Cl)cc1F
InChIInChI=1S/C16H13ClFNO/c17-13-3-4-14(15(18)8-13)16(20)11-2-1-10-5-6-19-9-12(10)7-11/h1-4,7-8,19H,5-6,9H2
InChIKeyQCVPDXAHXBFILZ-UHFFFAOYSA-N
XLogP3.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,5-dichlorophenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 116609316
(4-chloro-2-fluorophenyl)-(3,4-difluorophenyl)methanone
CID 43338232
(2-fluoro-4,6-dimethylphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 106883144
(3,4-dimethylphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 116609315
1,2,3,4-tetrahydroisoquinoline-7-carboxamide;hydrochloride
CID 121334078
4-chloro-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 80548205
2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609313
methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 10656920
4-(4-chlorophenyl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
CID 44536182
2,3-dihydro-1H-indol-5-yl-(2,3,4-trifluorophenyl)methanone
CID 116554224
2,3-dihydro-1H-inden-5-yl-(2-fluorophenyl)methanone
CID 43338936
(2,4-difluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 116612505

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone?
The IUPAC name of (4-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone (CID 116609424) is (4-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone.
What is the SMILES notation for (4-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone?
The canonical SMILES for (4-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone is O=C(c1ccc2c(c1)CNCC2)c1ccc(Cl)cc1F.
What is the InChIKey of (4-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone?
The InChIKey is QCVPDXAHXBFILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO/c17-13-3-4-14(15(18)8-13)16(20)11-2-1-10-5-6-19-9-12(10)7-11/h1-4,7-8,19H,5-6,9H2.
What are the key properties of (4-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone?
(4-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone has a molecular weight of 289.74 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone is sourced from PubChem (CID 116609424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).