N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline

C12H15ClF3N — CID 23160674

IUPACN-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline
SMILESCC(C)C(CCl)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15ClF3N/c1-8(2)11(7-13)17-10-5-3-9(4-6-10)12(14,15)16/h3-6,8,11,17H,7H2,1-2H3
InChIKeyAIVJYYLEAORRKA-UHFFFAOYSA-N
MW265.71 g/mol
LogP4.38
Rot. Bonds4

About N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline

N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline (PubChem CID 23160674) has the molecular formula C12H15ClF3N and a molecular weight of 265.71 g/mol. Its IUPAC name is N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline
PubChem CID23160674
Molecular FormulaC12H15ClF3N
Molecular Weight265.71 g/mol
Exact Mass265.08
IUPAC NameN-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline
SMILESCC(C)C(CCl)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15ClF3N/c1-8(2)11(7-13)17-10-5-3-9(4-6-10)12(14,15)16/h3-6,8,11,17H,7H2,1-2H3
InChIKeyAIVJYYLEAORRKA-UHFFFAOYSA-N
XLogP4.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.71
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline?
The IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline (CID 23160674) is N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline?
The canonical SMILES for N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline is CC(C)C(CCl)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline?
The InChIKey is AIVJYYLEAORRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N/c1-8(2)11(7-13)17-10-5-3-9(4-6-10)12(14,15)16/h3-6,8,11,17H,7H2,1-2H3.
What are the key properties of N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline?
N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline has a molecular weight of 265.71 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 23160674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).