4-(bromomethyl)-N-cyclopropyl-N-methyl-3-(trifluoromethyl)aniline

C12H13BrF3N — CID 107079849

IUPAC4-(bromomethyl)-N-cyclopropyl-N-methyl-3-(trifluoromethyl)aniline
SMILESCN(c1ccc(CBr)c(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C12H13BrF3N/c1-17(9-4-5-9)10-3-2-8(7-13)11(6-10)12(14,15)16/h2-3,6,9H,4-5,7H2,1H3
InChIKeyMCNAIEJRKVWZLE-UHFFFAOYSA-N
MW308.14 g/mol
LogP4.20
Rot. Bonds3

About 4-(bromomethyl)-N-cyclopropyl-N-methyl-3-(trifluoromethyl)aniline

4-(bromomethyl)-N-cyclopropyl-N-methyl-3-(trifluoromethyl)aniline (PubChem CID 107079849) has the molecular formula C12H13BrF3N and a molecular weight of 308.14 g/mol. Its IUPAC name is 4-(bromomethyl)-N-cyclopropyl-N-methyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(bromomethyl)-N-cyclopropyl-N-methyl-3-(trifluoromethyl)aniline
PubChem CID107079849
Molecular FormulaC12H13BrF3N
Molecular Weight308.14 g/mol
Exact Mass307.02
IUPAC Name4-(bromomethyl)-N-cyclopropyl-N-methyl-3-(trifluoromethyl)aniline
SMILESCN(c1ccc(CBr)c(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C12H13BrF3N/c1-17(9-4-5-9)10-3-2-8(7-13)11(6-10)12(14,15)16/h2-3,6,9H,4-5,7H2,1H3
InChIKeyMCNAIEJRKVWZLE-UHFFFAOYSA-N
XLogP4.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.14
LogP ≤ 54.20
H-Bond Donors ≤ 50
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 4-(bromomethyl)-N-cyclopropyl-N-methyl-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(bromomethyl)-N-cyclopropyl-N-methyl-3-(trifluoromethyl)aniline (CID 107079849) is 4-(bromomethyl)-N-cyclopropyl-N-methyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(bromomethyl)-N-cyclopropyl-N-methyl-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(bromomethyl)-N-cyclopropyl-N-methyl-3-(trifluoromethyl)aniline is CN(c1ccc(CBr)c(C(F)(F)F)c1)C1CC1.
What is the InChIKey of 4-(bromomethyl)-N-cyclopropyl-N-methyl-3-(trifluoromethyl)aniline?
The InChIKey is MCNAIEJRKVWZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3N/c1-17(9-4-5-9)10-3-2-8(7-13)11(6-10)12(14,15)16/h2-3,6,9H,4-5,7H2,1H3.
What are the key properties of 4-(bromomethyl)-N-cyclopropyl-N-methyl-3-(trifluoromethyl)aniline?
4-(bromomethyl)-N-cyclopropyl-N-methyl-3-(trifluoromethyl)aniline has a molecular weight of 308.14 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-cyclopropyl-N-methyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 107079849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).