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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Related Compounds

4-chloro-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-phenylpropoxy]-5-fluorobenzonitrile
CID 10292891
2-chloro-4-[3-(cyclopropylamino)propylamino]benzonitrile
CID 62945557
4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile
CID 54583932
N-[2-(4-chloro-2-methylphenoxy)-2-phenylethyl]cyclopropanamine
CID 62458732
2-[(1R)-3-azido-1-phenylpropoxy]-4-chlorobenzonitrile
CID 90780998
2-[(1R)-3-azido-1-phenylpropoxy]-4-bromo-5-fluorobenzonitrile
CID 86759703
tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-3-(6-methoxy-2-pyridinyl)propyl]carbamate
CID 86759697
2-[3-amino-1-(5-methyl-1,2-oxazol-3-yl)propoxy]-4-chloro-5-fluorobenzonitrile
CID 22489920
2-fluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzonitrile
CID 67613496
N-[2-(3-fluoro-4-methylphenoxy)-2-phenylethyl]cyclopropanamine
CID 107170780
2-[(1R)-3-azido-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile
CID 86759692
[(3R)-3-(5-bromo-2-cyanophenoxy)-3-phenylpropyl]-methylcarbamic acid
CID 70153210

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).