4-(bromomethyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline

C12H13BrF3N — CID 107082234

IUPAC4-(bromomethyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline
SMILESFC(F)(F)CN(c1ccc(CBr)cc1)C1CC1
InChIInChI=1S/C12H13BrF3N/c13-7-9-1-3-10(4-2-9)17(11-5-6-11)8-12(14,15)16/h1-4,11H,5-8H2
InChIKeyIAOLDVDDNYTUKQ-UHFFFAOYSA-N
MW308.14 g/mol
LogP4.11
Rot. Bonds4

About 4-(bromomethyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline

4-(bromomethyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 107082234) has the molecular formula C12H13BrF3N and a molecular weight of 308.14 g/mol. Its IUPAC name is 4-(bromomethyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name4-(bromomethyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline
PubChem CID107082234
Molecular FormulaC12H13BrF3N
Molecular Weight308.14 g/mol
Exact Mass307.02
IUPAC Name4-(bromomethyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline
SMILESFC(F)(F)CN(c1ccc(CBr)cc1)C1CC1
InChIInChI=1S/C12H13BrF3N/c13-7-9-1-3-10(4-2-9)17(11-5-6-11)8-12(14,15)16/h1-4,11H,5-8H2
InChIKeyIAOLDVDDNYTUKQ-UHFFFAOYSA-N
XLogP4.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.14
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 4-(bromomethyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline (CID 107082234) is 4-(bromomethyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 4-(bromomethyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 4-(bromomethyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline is FC(F)(F)CN(c1ccc(CBr)cc1)C1CC1.
What is the InChIKey of 4-(bromomethyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is IAOLDVDDNYTUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3N/c13-7-9-1-3-10(4-2-9)17(11-5-6-11)8-12(14,15)16/h1-4,11H,5-8H2.
What are the key properties of 4-(bromomethyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline?
4-(bromomethyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 308.14 g/mol, XLogP of 4.11, 4 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-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 107082234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).