3,5-dichloro-4-fluoro-N-(2-propan-2-ylcyclohexyl)aniline

C15H20Cl2FN — CID 107572571

IUPAC3,5-dichloro-4-fluoro-N-(2-propan-2-ylcyclohexyl)aniline
SMILESCC(C)C1CCCCC1Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C15H20Cl2FN/c1-9(2)11-5-3-4-6-14(11)19-10-7-12(16)15(18)13(17)8-10/h7-9,11,14,19H,3-6H2,1-2H3
InChIKeyQLRXIAUNIGYBJK-UHFFFAOYSA-N
MW304.24 g/mol
LogP5.76
Rot. Bonds3

About 3,5-dichloro-4-fluoro-N-(2-propan-2-ylcyclohexyl)aniline

3,5-dichloro-4-fluoro-N-(2-propan-2-ylcyclohexyl)aniline (PubChem CID 107572571) has the molecular formula C15H20Cl2FN and a molecular weight of 304.24 g/mol. Its IUPAC name is 3,5-dichloro-4-fluoro-N-(2-propan-2-ylcyclohexyl)aniline.

Molecular Properties

Compound Name3,5-dichloro-4-fluoro-N-(2-propan-2-ylcyclohexyl)aniline
PubChem CID107572571
Molecular FormulaC15H20Cl2FN
Molecular Weight304.24 g/mol
Exact Mass303.10
IUPAC Name3,5-dichloro-4-fluoro-N-(2-propan-2-ylcyclohexyl)aniline
SMILESCC(C)C1CCCCC1Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C15H20Cl2FN/c1-9(2)11-5-3-4-6-14(11)19-10-7-12(16)15(18)13(17)8-10/h7-9,11,14,19H,3-6H2,1-2H3
InChIKeyQLRXIAUNIGYBJK-UHFFFAOYSA-N
XLogP5.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.24
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-fluoro-N-(2-propan-2-ylcyclohexyl)aniline?
The IUPAC name of 3,5-dichloro-4-fluoro-N-(2-propan-2-ylcyclohexyl)aniline (CID 107572571) is 3,5-dichloro-4-fluoro-N-(2-propan-2-ylcyclohexyl)aniline.
What is the SMILES notation for 3,5-dichloro-4-fluoro-N-(2-propan-2-ylcyclohexyl)aniline?
The canonical SMILES for 3,5-dichloro-4-fluoro-N-(2-propan-2-ylcyclohexyl)aniline is CC(C)C1CCCCC1Nc1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-fluoro-N-(2-propan-2-ylcyclohexyl)aniline?
The InChIKey is QLRXIAUNIGYBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2FN/c1-9(2)11-5-3-4-6-14(11)19-10-7-12(16)15(18)13(17)8-10/h7-9,11,14,19H,3-6H2,1-2H3.
What are the key properties of 3,5-dichloro-4-fluoro-N-(2-propan-2-ylcyclohexyl)aniline?
3,5-dichloro-4-fluoro-N-(2-propan-2-ylcyclohexyl)aniline has a molecular weight of 304.24 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-fluoro-N-(2-propan-2-ylcyclohexyl)aniline is sourced from PubChem (CID 107572571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).