4-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclobutyl]oxy-3-methylaniline;propane

C19H24ClFN2O — CID 145279947

IUPAC4-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclobutyl]oxy-3-methylaniline;propane
SMILESCCC.Cc1cc(N)ccc1OC1(c2ncc(Cl)cc2F)CCC1
InChIInChI=1S/C16H16ClFN2O.C3H8/c1-10-7-12(19)3-4-14(10)21-16(5-2-6-16)15-13(18)8-11(17)9-20-15;1-3-2/h3-4,7-9H,2,5-6,19H2,1H3;3H2,1-2H3
InChIKeyICTHPDKXEAVODB-UHFFFAOYSA-N
MW350.87 g/mol
LogP5.64
Rot. Bonds3

About 4-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclobutyl]oxy-3-methylaniline;propane

4-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclobutyl]oxy-3-methylaniline;propane (PubChem CID 145279947) has the molecular formula C19H24ClFN2O and a molecular weight of 350.87 g/mol. Its IUPAC name is 4-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclobutyl]oxy-3-methylaniline;propane.

Molecular Properties

Compound Name4-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclobutyl]oxy-3-methylaniline;propane
PubChem CID145279947
Molecular FormulaC19H24ClFN2O
Molecular Weight350.87 g/mol
Exact Mass350.16
IUPAC Name4-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclobutyl]oxy-3-methylaniline;propane
SMILESCCC.Cc1cc(N)ccc1OC1(c2ncc(Cl)cc2F)CCC1
InChIInChI=1S/C16H16ClFN2O.C3H8/c1-10-7-12(19)3-4-14(10)21-16(5-2-6-16)15-13(18)8-11(17)9-20-15;1-3-2/h3-4,7-9H,2,5-6,19H2,1H3;3H2,1-2H3
InChIKeyICTHPDKXEAVODB-UHFFFAOYSA-N
XLogP5.64
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.87
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[1-(2,4-dichlorophenyl)cyclopentyl]oxy-3-fluoroaniline
CID 118456162
1-(5-chloro-3-fluoro-2-pyridinyl)cyclopentan-1-amine
CID 130545352
3-[(4-chloro-2-fluorophenyl)methoxy]-4-methylaniline
CID 114847555
4-[1-(2,4-difluorophenyl)cyclohexyl]oxy-3-fluoroaniline
CID 118455866
4-chloro-1-[1-(chloromethyl)cyclopropyl]oxy-2-methylbenzene
CID 126974009
2-(4-tert-butyl-2-methylphenoxy)-5-chloro-3-fluoropyridine
CID 79727810
4-[3-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795618
6-[4-(3,5-dichloro-2-pyridinyl)oxan-4-yl]oxypyridin-3-amine
CID 126720271
4-dodecoxy-3-fluoroaniline
CID 63404209
4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylaniline
CID 168937901
4-[(5-chloro-3-fluoro-2-pyridinyl)oxymethyl]aniline
CID 79727542
ethane;4-fluoro-3-methylaniline
CID 142250330

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclobutyl]oxy-3-methylaniline;propane?
The IUPAC name of 4-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclobutyl]oxy-3-methylaniline;propane (CID 145279947) is 4-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclobutyl]oxy-3-methylaniline;propane.
What is the SMILES notation for 4-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclobutyl]oxy-3-methylaniline;propane?
The canonical SMILES for 4-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclobutyl]oxy-3-methylaniline;propane is CCC.Cc1cc(N)ccc1OC1(c2ncc(Cl)cc2F)CCC1.
What is the InChIKey of 4-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclobutyl]oxy-3-methylaniline;propane?
The InChIKey is ICTHPDKXEAVODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O.C3H8/c1-10-7-12(19)3-4-14(10)21-16(5-2-6-16)15-13(18)8-11(17)9-20-15;1-3-2/h3-4,7-9H,2,5-6,19H2,1H3;3H2,1-2H3.
What are the key properties of 4-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclobutyl]oxy-3-methylaniline;propane?
4-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclobutyl]oxy-3-methylaniline;propane has a molecular weight of 350.87 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclobutyl]oxy-3-methylaniline;propane is sourced from PubChem (CID 145279947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).