4-[2-(butylamino)-1-chloroethyl]-2-chloro-6-(trifluoromethyl)aniline

C13H17Cl2F3N2 — CID 89142313

IUPAC4-[2-(butylamino)-1-chloroethyl]-2-chloro-6-(trifluoromethyl)aniline
SMILESCCCCNCC(Cl)c1cc(Cl)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C13H17Cl2F3N2/c1-2-3-4-20-7-11(15)8-5-9(13(16,17)18)12(19)10(14)6-8/h5-6,11,20H,2-4,7,19H2,1H3
InChIKeyPQTLHCFRVVLLLH-UHFFFAOYSA-N
MW329.19 g/mol
LogP4.61
Rot. Bonds6

About 4-[2-(butylamino)-1-chloroethyl]-2-chloro-6-(trifluoromethyl)aniline

4-[2-(butylamino)-1-chloroethyl]-2-chloro-6-(trifluoromethyl)aniline (PubChem CID 89142313) has the molecular formula C13H17Cl2F3N2 and a molecular weight of 329.19 g/mol. Its IUPAC name is 4-[2-(butylamino)-1-chloroethyl]-2-chloro-6-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[2-(butylamino)-1-chloroethyl]-2-chloro-6-(trifluoromethyl)aniline
PubChem CID89142313
Molecular FormulaC13H17Cl2F3N2
Molecular Weight329.19 g/mol
Exact Mass328.07
IUPAC Name4-[2-(butylamino)-1-chloroethyl]-2-chloro-6-(trifluoromethyl)aniline
SMILESCCCCNCC(Cl)c1cc(Cl)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C13H17Cl2F3N2/c1-2-3-4-20-7-11(15)8-5-9(13(16,17)18)12(19)10(14)6-8/h5-6,11,20H,2-4,7,19H2,1H3
InChIKeyPQTLHCFRVVLLLH-UHFFFAOYSA-N
XLogP4.61
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(butylamino)-1-chloroethyl]-2-chloro-6-(trifluoromethyl)aniline?
The IUPAC name of 4-[2-(butylamino)-1-chloroethyl]-2-chloro-6-(trifluoromethyl)aniline (CID 89142313) is 4-[2-(butylamino)-1-chloroethyl]-2-chloro-6-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[2-(butylamino)-1-chloroethyl]-2-chloro-6-(trifluoromethyl)aniline?
The canonical SMILES for 4-[2-(butylamino)-1-chloroethyl]-2-chloro-6-(trifluoromethyl)aniline is CCCCNCC(Cl)c1cc(Cl)c(N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2-(butylamino)-1-chloroethyl]-2-chloro-6-(trifluoromethyl)aniline?
The InChIKey is PQTLHCFRVVLLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2F3N2/c1-2-3-4-20-7-11(15)8-5-9(13(16,17)18)12(19)10(14)6-8/h5-6,11,20H,2-4,7,19H2,1H3.
What are the key properties of 4-[2-(butylamino)-1-chloroethyl]-2-chloro-6-(trifluoromethyl)aniline?
4-[2-(butylamino)-1-chloroethyl]-2-chloro-6-(trifluoromethyl)aniline has a molecular weight of 329.19 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butylamino)-1-chloroethyl]-2-chloro-6-(trifluoromethyl)aniline is sourced from PubChem (CID 89142313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).