4-chloro-2-[3-(cyclopropylamino)-1-phenylpropoxy]-5-fluorobenzonitrile

C19H18ClFN2O — CID 22489117

IUPAC4-chloro-2-[3-(cyclopropylamino)-1-phenylpropoxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)c(Cl)cc1OC(CCNC1CC1)c1ccccc1
InChIInChI=1S/C19H18ClFN2O/c20-16-11-19(14(12-22)10-17(16)21)24-18(8-9-23-15-6-7-15)13-4-2-1-3-5-13/h1-5,10-11,15,18,23H,6-9H2
InChIKeyQLKWUQZOCAOUCQ-UHFFFAOYSA-N
MW344.82 g/mol
LogP4.61
Rot. Bonds7

About 4-chloro-2-[3-(cyclopropylamino)-1-phenylpropoxy]-5-fluorobenzonitrile

4-chloro-2-[3-(cyclopropylamino)-1-phenylpropoxy]-5-fluorobenzonitrile (PubChem CID 22489117) has the molecular formula C19H18ClFN2O and a molecular weight of 344.82 g/mol. Its IUPAC name is 4-chloro-2-[3-(cyclopropylamino)-1-phenylpropoxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name4-chloro-2-[3-(cyclopropylamino)-1-phenylpropoxy]-5-fluorobenzonitrile
PubChem CID22489117
Molecular FormulaC19H18ClFN2O
Molecular Weight344.82 g/mol
Exact Mass344.11
IUPAC Name4-chloro-2-[3-(cyclopropylamino)-1-phenylpropoxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)c(Cl)cc1OC(CCNC1CC1)c1ccccc1
InChIInChI=1S/C19H18ClFN2O/c20-16-11-19(14(12-22)10-17(16)21)24-18(8-9-23-15-6-7-15)13-4-2-1-3-5-13/h1-5,10-11,15,18,23H,6-9H2
InChIKeyQLKWUQZOCAOUCQ-UHFFFAOYSA-N
XLogP4.61
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-(cyclopropylamino)-1-phenylpropoxy]-5-fluorobenzonitrile?
The IUPAC name of 4-chloro-2-[3-(cyclopropylamino)-1-phenylpropoxy]-5-fluorobenzonitrile (CID 22489117) is 4-chloro-2-[3-(cyclopropylamino)-1-phenylpropoxy]-5-fluorobenzonitrile.
What is the SMILES notation for 4-chloro-2-[3-(cyclopropylamino)-1-phenylpropoxy]-5-fluorobenzonitrile?
The canonical SMILES for 4-chloro-2-[3-(cyclopropylamino)-1-phenylpropoxy]-5-fluorobenzonitrile is N#Cc1cc(F)c(Cl)cc1OC(CCNC1CC1)c1ccccc1.
What is the InChIKey of 4-chloro-2-[3-(cyclopropylamino)-1-phenylpropoxy]-5-fluorobenzonitrile?
The InChIKey is QLKWUQZOCAOUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O/c20-16-11-19(14(12-22)10-17(16)21)24-18(8-9-23-15-6-7-15)13-4-2-1-3-5-13/h1-5,10-11,15,18,23H,6-9H2.
What are the key properties of 4-chloro-2-[3-(cyclopropylamino)-1-phenylpropoxy]-5-fluorobenzonitrile?
4-chloro-2-[3-(cyclopropylamino)-1-phenylpropoxy]-5-fluorobenzonitrile has a molecular weight of 344.82 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-(cyclopropylamino)-1-phenylpropoxy]-5-fluorobenzonitrile is sourced from PubChem (CID 22489117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).