4-[3-(4-chloro-3-fluorophenyl)pentan-3-yloxy]aniline

C17H19ClFNO — CID 118456044

IUPAC4-[3-(4-chloro-3-fluorophenyl)pentan-3-yloxy]aniline
SMILESCCC(CC)(Oc1ccc(N)cc1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C17H19ClFNO/c1-3-17(4-2,12-5-10-15(18)16(19)11-12)21-14-8-6-13(20)7-9-14/h5-11H,3-4,20H2,1-2H3
InChIKeyCCHWKRWEFRNYMZ-UHFFFAOYSA-N
MW307.80 g/mol
LogP5.16
Rot. Bonds5

About 4-[3-(4-chloro-3-fluorophenyl)pentan-3-yloxy]aniline

4-[3-(4-chloro-3-fluorophenyl)pentan-3-yloxy]aniline (PubChem CID 118456044) has the molecular formula C17H19ClFNO and a molecular weight of 307.80 g/mol. Its IUPAC name is 4-[3-(4-chloro-3-fluorophenyl)pentan-3-yloxy]aniline.

Molecular Properties

Compound Name4-[3-(4-chloro-3-fluorophenyl)pentan-3-yloxy]aniline
PubChem CID118456044
Molecular FormulaC17H19ClFNO
Molecular Weight307.80 g/mol
Exact Mass307.11
IUPAC Name4-[3-(4-chloro-3-fluorophenyl)pentan-3-yloxy]aniline
SMILESCCC(CC)(Oc1ccc(N)cc1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C17H19ClFNO/c1-3-17(4-2,12-5-10-15(18)16(19)11-12)21-14-8-6-13(20)7-9-14/h5-11H,3-4,20H2,1-2H3
InChIKeyCCHWKRWEFRNYMZ-UHFFFAOYSA-N
XLogP5.16
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.80
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chloro-3-fluorophenyl)pentan-3-yloxy]aniline?
The IUPAC name of 4-[3-(4-chloro-3-fluorophenyl)pentan-3-yloxy]aniline (CID 118456044) is 4-[3-(4-chloro-3-fluorophenyl)pentan-3-yloxy]aniline.
What is the SMILES notation for 4-[3-(4-chloro-3-fluorophenyl)pentan-3-yloxy]aniline?
The canonical SMILES for 4-[3-(4-chloro-3-fluorophenyl)pentan-3-yloxy]aniline is CCC(CC)(Oc1ccc(N)cc1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 4-[3-(4-chloro-3-fluorophenyl)pentan-3-yloxy]aniline?
The InChIKey is CCHWKRWEFRNYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO/c1-3-17(4-2,12-5-10-15(18)16(19)11-12)21-14-8-6-13(20)7-9-14/h5-11H,3-4,20H2,1-2H3.
What are the key properties of 4-[3-(4-chloro-3-fluorophenyl)pentan-3-yloxy]aniline?
4-[3-(4-chloro-3-fluorophenyl)pentan-3-yloxy]aniline has a molecular weight of 307.80 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chloro-3-fluorophenyl)pentan-3-yloxy]aniline is sourced from PubChem (CID 118456044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).