3-[3-chloro-4-[1-(ethylamino)ethyl]phenyl]-5-fluorobenzonitrile

C17H16ClFN2 — CID 82772148

IUPAC3-[3-chloro-4-[1-(ethylamino)ethyl]phenyl]-5-fluorobenzonitrile
SMILESCCNC(C)c1ccc(-c2cc(F)cc(C#N)c2)cc1Cl
InChIInChI=1S/C17H16ClFN2/c1-3-21-11(2)16-5-4-13(9-17(16)18)14-6-12(10-20)7-15(19)8-14/h4-9,11,21H,3H2,1-2H3
InChIKeyXDVUBPHCARPHJC-UHFFFAOYSA-N
MW302.78 g/mol
LogP4.69
Rot. Bonds4

About 3-[3-chloro-4-[1-(ethylamino)ethyl]phenyl]-5-fluorobenzonitrile

3-[3-chloro-4-[1-(ethylamino)ethyl]phenyl]-5-fluorobenzonitrile (PubChem CID 82772148) has the molecular formula C17H16ClFN2 and a molecular weight of 302.78 g/mol. Its IUPAC name is 3-[3-chloro-4-[1-(ethylamino)ethyl]phenyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[3-chloro-4-[1-(ethylamino)ethyl]phenyl]-5-fluorobenzonitrile
PubChem CID82772148
Molecular FormulaC17H16ClFN2
Molecular Weight302.78 g/mol
Exact Mass302.10
IUPAC Name3-[3-chloro-4-[1-(ethylamino)ethyl]phenyl]-5-fluorobenzonitrile
SMILESCCNC(C)c1ccc(-c2cc(F)cc(C#N)c2)cc1Cl
InChIInChI=1S/C17H16ClFN2/c1-3-21-11(2)16-5-4-13(9-17(16)18)14-6-12(10-20)7-15(19)8-14/h4-9,11,21H,3H2,1-2H3
InChIKeyXDVUBPHCARPHJC-UHFFFAOYSA-N
XLogP4.69
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[3-chloro-4-[1-(ethylamino)ethyl]phenyl]pyridine-3-carbonitrile
CID 82782238
N-[1-[2-chloro-4-(3,5-difluorophenyl)phenyl]ethyl]propan-1-amine
CID 82771991
3-(3,4-dichlorophenyl)-5-fluorobenzonitrile
CID 134623269
1-(2-chloro-4-phenylphenyl)-N-ethylethanamine
CID 82782215
1-[2-chloro-4-(2-chloro-4-fluorophenyl)phenyl]-N-ethylethanamine
CID 82782480
1-[2-chloro-4-(2,4-difluorophenyl)phenyl]-N-ethylethanamine
CID 82783500
1-[2-chloro-4-(4-fluoro-2-methylphenyl)phenyl]-N-ethylethanamine
CID 82783028
1-[2-chloro-4-(2,4,6-trimethylphenyl)phenyl]-N-ethylethanamine
CID 82772280
3-fluoro-5-[2-[1-(propylamino)ethyl]phenyl]benzonitrile
CID 66423884
3-[4-[1-(ethylamino)ethyl]phenyl]benzonitrile
CID 54912076
1-[4-(1-benzofuran-2-yl)-2-chlorophenyl]-N-ethylethanamine
CID 114732213
3-fluoro-5-(3-fluorophenyl)benzonitrile
CID 46312350

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[1-(ethylamino)ethyl]phenyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[3-chloro-4-[1-(ethylamino)ethyl]phenyl]-5-fluorobenzonitrile (CID 82772148) is 3-[3-chloro-4-[1-(ethylamino)ethyl]phenyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[3-chloro-4-[1-(ethylamino)ethyl]phenyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[3-chloro-4-[1-(ethylamino)ethyl]phenyl]-5-fluorobenzonitrile is CCNC(C)c1ccc(-c2cc(F)cc(C#N)c2)cc1Cl.
What is the InChIKey of 3-[3-chloro-4-[1-(ethylamino)ethyl]phenyl]-5-fluorobenzonitrile?
The InChIKey is XDVUBPHCARPHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2/c1-3-21-11(2)16-5-4-13(9-17(16)18)14-6-12(10-20)7-15(19)8-14/h4-9,11,21H,3H2,1-2H3.
What are the key properties of 3-[3-chloro-4-[1-(ethylamino)ethyl]phenyl]-5-fluorobenzonitrile?
3-[3-chloro-4-[1-(ethylamino)ethyl]phenyl]-5-fluorobenzonitrile has a molecular weight of 302.78 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[1-(ethylamino)ethyl]phenyl]-5-fluorobenzonitrile is sourced from PubChem (CID 82772148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).