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

C13H13BrCl2F3N — CID 107787770

IUPAC4-bromo-2,3-dichloro-N-[3-(trifluoromethyl)cyclohexyl]aniline
SMILESFC(F)(F)C1CCCC(Nc2ccc(Br)c(Cl)c2Cl)C1
InChIInChI=1S/C13H13BrCl2F3N/c14-9-4-5-10(12(16)11(9)15)20-8-3-1-2-7(6-8)13(17,18)19/h4-5,7-8,20H,1-3,6H2
InChIKeySJCZXQVHFFSVMN-UHFFFAOYSA-N
MW391.06 g/mol
LogP6.29
Rot. Bonds2

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

4-bromo-2,3-dichloro-N-[3-(trifluoromethyl)cyclohexyl]aniline (PubChem CID 107787770) has the molecular formula C13H13BrCl2F3N and a molecular weight of 391.06 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-[3-(trifluoromethyl)cyclohexyl]aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-[3-(trifluoromethyl)cyclohexyl]aniline
PubChem CID107787770
Molecular FormulaC13H13BrCl2F3N
Molecular Weight391.06 g/mol
Exact Mass388.96
IUPAC Name4-bromo-2,3-dichloro-N-[3-(trifluoromethyl)cyclohexyl]aniline
SMILESFC(F)(F)C1CCCC(Nc2ccc(Br)c(Cl)c2Cl)C1
InChIInChI=1S/C13H13BrCl2F3N/c14-9-4-5-10(12(16)11(9)15)20-8-3-1-2-7(6-8)13(17,18)19/h4-5,7-8,20H,1-3,6H2
InChIKeySJCZXQVHFFSVMN-UHFFFAOYSA-N
XLogP6.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.06
LogP ≤ 56.29
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 4-bromo-2,3-dichloro-N-[3-(trifluoromethyl)cyclohexyl]aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-[3-(trifluoromethyl)cyclohexyl]aniline (CID 107787770) is 4-bromo-2,3-dichloro-N-[3-(trifluoromethyl)cyclohexyl]aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-[3-(trifluoromethyl)cyclohexyl]aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-[3-(trifluoromethyl)cyclohexyl]aniline is FC(F)(F)C1CCCC(Nc2ccc(Br)c(Cl)c2Cl)C1.
What is the InChIKey of 4-bromo-2,3-dichloro-N-[3-(trifluoromethyl)cyclohexyl]aniline?
The InChIKey is SJCZXQVHFFSVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrCl2F3N/c14-9-4-5-10(12(16)11(9)15)20-8-3-1-2-7(6-8)13(17,18)19/h4-5,7-8,20H,1-3,6H2.
What are the key properties of 4-bromo-2,3-dichloro-N-[3-(trifluoromethyl)cyclohexyl]aniline?
4-bromo-2,3-dichloro-N-[3-(trifluoromethyl)cyclohexyl]aniline has a molecular weight of 391.06 g/mol, XLogP of 6.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-[3-(trifluoromethyl)cyclohexyl]aniline is sourced from PubChem (CID 107787770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).