4-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)oxymethyl]-3-fluorobenzonitrile

C17H14ClFN2O — CID 167432056

IUPAC4-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)oxymethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(COc2cc(Cl)c3c(c2)CNCC3)c(F)c1
InChIInChI=1S/C17H14ClFN2O/c18-16-7-14(6-13-9-21-4-3-15(13)16)22-10-12-2-1-11(8-20)5-17(12)19/h1-2,5-7,21H,3-4,9-10H2
InChIKeyOSWLQLCCIWCWJD-UHFFFAOYSA-N
MW316.76 g/mol
LogP3.58
Rot. Bonds3

About 4-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)oxymethyl]-3-fluorobenzonitrile

4-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)oxymethyl]-3-fluorobenzonitrile (PubChem CID 167432056) has the molecular formula C17H14ClFN2O and a molecular weight of 316.76 g/mol. Its IUPAC name is 4-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)oxymethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)oxymethyl]-3-fluorobenzonitrile
PubChem CID167432056
Molecular FormulaC17H14ClFN2O
Molecular Weight316.76 g/mol
Exact Mass316.08
IUPAC Name4-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)oxymethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(COc2cc(Cl)c3c(c2)CNCC3)c(F)c1
InChIInChI=1S/C17H14ClFN2O/c18-16-7-14(6-13-9-21-4-3-15(13)16)22-10-12-2-1-11(8-20)5-17(12)19/h1-2,5-7,21H,3-4,9-10H2
InChIKeyOSWLQLCCIWCWJD-UHFFFAOYSA-N
XLogP3.58
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 43235125
3-[(4-chloro-2-fluorophenyl)methoxy]-5-methoxybenzonitrile
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4-(difluoromethoxymethyl)-3-fluorobenzonitrile
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4-[(4-amino-2,5-difluorophenoxy)methyl]-3-fluorobenzonitrile
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4-[(6-chloro-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile
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3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
3-fluoro-4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]benzonitrile
CID 60728066
3-fluoro-4-[(3-formylphenoxy)methyl]benzonitrile
CID 24708023
4-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 79800036
3-fluoro-4-[[6-(2-oxopiperazin-1-yl)-2-pyridinyl]oxymethyl]benzonitrile
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3-fluoro-4-(pyrrolidin-3-yloxymethyl)benzonitrile
CID 62327906

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)oxymethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)oxymethyl]-3-fluorobenzonitrile (CID 167432056) is 4-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)oxymethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)oxymethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)oxymethyl]-3-fluorobenzonitrile is N#Cc1ccc(COc2cc(Cl)c3c(c2)CNCC3)c(F)c1.
What is the InChIKey of 4-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)oxymethyl]-3-fluorobenzonitrile?
The InChIKey is OSWLQLCCIWCWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O/c18-16-7-14(6-13-9-21-4-3-15(13)16)22-10-12-2-1-11(8-20)5-17(12)19/h1-2,5-7,21H,3-4,9-10H2.
What are the key properties of 4-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)oxymethyl]-3-fluorobenzonitrile?
4-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)oxymethyl]-3-fluorobenzonitrile has a molecular weight of 316.76 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1,2,3,4-tetrahydroisoquinolin-7-yl)oxymethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 167432056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).