3-[4-chloro-2-(methylaminomethyl)phenyl]-5-fluorobenzonitrile

C15H12ClFN2 — CID 66424283

IUPAC3-[4-chloro-2-(methylaminomethyl)phenyl]-5-fluorobenzonitrile
SMILESCNCc1cc(Cl)ccc1-c1cc(F)cc(C#N)c1
InChIInChI=1S/C15H12ClFN2/c1-19-9-12-6-13(16)2-3-15(12)11-4-10(8-18)5-14(17)7-11/h2-7,19H,9H2,1H3
InChIKeyDBYDYEULKHGFPC-UHFFFAOYSA-N
MW274.73 g/mol
LogP3.74
Rot. Bonds3

About 3-[4-chloro-2-(methylaminomethyl)phenyl]-5-fluorobenzonitrile

3-[4-chloro-2-(methylaminomethyl)phenyl]-5-fluorobenzonitrile (PubChem CID 66424283) has the molecular formula C15H12ClFN2 and a molecular weight of 274.73 g/mol. Its IUPAC name is 3-[4-chloro-2-(methylaminomethyl)phenyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[4-chloro-2-(methylaminomethyl)phenyl]-5-fluorobenzonitrile
PubChem CID66424283
Molecular FormulaC15H12ClFN2
Molecular Weight274.73 g/mol
Exact Mass274.07
IUPAC Name3-[4-chloro-2-(methylaminomethyl)phenyl]-5-fluorobenzonitrile
SMILESCNCc1cc(Cl)ccc1-c1cc(F)cc(C#N)c1
InChIInChI=1S/C15H12ClFN2/c1-19-9-12-6-13(16)2-3-15(12)11-4-10(8-18)5-14(17)7-11/h2-7,19H,9H2,1H3
InChIKeyDBYDYEULKHGFPC-UHFFFAOYSA-N
XLogP3.74
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.73
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-chloro-2-(2,4,5-trifluorophenyl)phenyl]-N-methylmethanamine
CID 115503182
3-fluoro-5-[2-[(propan-2-ylamino)methyl]phenyl]benzonitrile
CID 66423885
1-[5-chloro-2-(2-chloro-4,5-difluorophenyl)phenyl]-N-methylmethanamine
CID 107476910
1-[5-chloro-2-(5-fluoro-2-methylphenyl)phenyl]-N-methylmethanamine
CID 66159508
1-[5-chloro-2-[4-(trifluoromethyl)phenyl]phenyl]-N-methylmethanamine
CID 66159705
3-[4-chloro-2-(propylaminomethyl)phenyl]benzonitrile
CID 66161278
N-[[5-chloro-2-(3,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine
CID 66160299
3-(3-chloro-5-fluorophenyl)-4-fluorobenzonitrile
CID 172915301
3-bromo-5-(4-chloro-2-fluorophenyl)benzonitrile
CID 171663296
1-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-N-methylmethanamine
CID 66160295
1-[5-chloro-2-(4-cyclobutylphenyl)phenyl]-N-methylmethanamine
CID 116506610
1-[5-chloro-2-(2,3,5,6-tetramethylphenyl)phenyl]-N-methylmethanamine
CID 66157503

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-(methylaminomethyl)phenyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[4-chloro-2-(methylaminomethyl)phenyl]-5-fluorobenzonitrile (CID 66424283) is 3-[4-chloro-2-(methylaminomethyl)phenyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[4-chloro-2-(methylaminomethyl)phenyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[4-chloro-2-(methylaminomethyl)phenyl]-5-fluorobenzonitrile is CNCc1cc(Cl)ccc1-c1cc(F)cc(C#N)c1.
What is the InChIKey of 3-[4-chloro-2-(methylaminomethyl)phenyl]-5-fluorobenzonitrile?
The InChIKey is DBYDYEULKHGFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2/c1-19-9-12-6-13(16)2-3-15(12)11-4-10(8-18)5-14(17)7-11/h2-7,19H,9H2,1H3.
What are the key properties of 3-[4-chloro-2-(methylaminomethyl)phenyl]-5-fluorobenzonitrile?
3-[4-chloro-2-(methylaminomethyl)phenyl]-5-fluorobenzonitrile has a molecular weight of 274.73 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(methylaminomethyl)phenyl]-5-fluorobenzonitrile is sourced from PubChem (CID 66424283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).