3,5-dichloro-4-fluoro-N-[2-(trifluoromethyl)cyclohexyl]aniline

C13H13Cl2F4N — CID 107572992

IUPAC3,5-dichloro-4-fluoro-N-[2-(trifluoromethyl)cyclohexyl]aniline
SMILESFc1c(Cl)cc(NC2CCCCC2C(F)(F)F)cc1Cl
InChIInChI=1S/C13H13Cl2F4N/c14-9-5-7(6-10(15)12(9)16)20-11-4-2-1-3-8(11)13(17,18)19/h5-6,8,11,20H,1-4H2
InChIKeyLRDUBSJFUIXWIH-UHFFFAOYSA-N
MW330.15 g/mol
LogP5.67
Rot. Bonds2

About 3,5-dichloro-4-fluoro-N-[2-(trifluoromethyl)cyclohexyl]aniline

3,5-dichloro-4-fluoro-N-[2-(trifluoromethyl)cyclohexyl]aniline (PubChem CID 107572992) has the molecular formula C13H13Cl2F4N and a molecular weight of 330.15 g/mol. Its IUPAC name is 3,5-dichloro-4-fluoro-N-[2-(trifluoromethyl)cyclohexyl]aniline.

Molecular Properties

Compound Name3,5-dichloro-4-fluoro-N-[2-(trifluoromethyl)cyclohexyl]aniline
PubChem CID107572992
Molecular FormulaC13H13Cl2F4N
Molecular Weight330.15 g/mol
Exact Mass329.04
IUPAC Name3,5-dichloro-4-fluoro-N-[2-(trifluoromethyl)cyclohexyl]aniline
SMILESFc1c(Cl)cc(NC2CCCCC2C(F)(F)F)cc1Cl
InChIInChI=1S/C13H13Cl2F4N/c14-9-5-7(6-10(15)12(9)16)20-11-4-2-1-3-8(11)13(17,18)19/h5-6,8,11,20H,1-4H2
InChIKeyLRDUBSJFUIXWIH-UHFFFAOYSA-N
XLogP5.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.15
LogP ≤ 55.67
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-(trifluoromethyl)cyclohexyl]aniline?
The IUPAC name of 3,5-dichloro-4-fluoro-N-[2-(trifluoromethyl)cyclohexyl]aniline (CID 107572992) is 3,5-dichloro-4-fluoro-N-[2-(trifluoromethyl)cyclohexyl]aniline.
What is the SMILES notation for 3,5-dichloro-4-fluoro-N-[2-(trifluoromethyl)cyclohexyl]aniline?
The canonical SMILES for 3,5-dichloro-4-fluoro-N-[2-(trifluoromethyl)cyclohexyl]aniline is Fc1c(Cl)cc(NC2CCCCC2C(F)(F)F)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-fluoro-N-[2-(trifluoromethyl)cyclohexyl]aniline?
The InChIKey is LRDUBSJFUIXWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2F4N/c14-9-5-7(6-10(15)12(9)16)20-11-4-2-1-3-8(11)13(17,18)19/h5-6,8,11,20H,1-4H2.
What are the key properties of 3,5-dichloro-4-fluoro-N-[2-(trifluoromethyl)cyclohexyl]aniline?
3,5-dichloro-4-fluoro-N-[2-(trifluoromethyl)cyclohexyl]aniline has a molecular weight of 330.15 g/mol, XLogP of 5.67, 2 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-(trifluoromethyl)cyclohexyl]aniline is sourced from PubChem (CID 107572992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).