4-(bromomethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline

C12H15BrF3N — CID 107082268

IUPAC4-(bromomethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
SMILESCC(C)N(CC(F)(F)F)c1ccc(CBr)cc1
InChIInChI=1S/C12H15BrF3N/c1-9(2)17(8-12(14,15)16)11-5-3-10(7-13)4-6-11/h3-6,9H,7-8H2,1-2H3
InChIKeyAHIHFOCKCSPMRM-UHFFFAOYSA-N
MW310.16 g/mol
LogP4.36
Rot. Bonds4

About 4-(bromomethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline

4-(bromomethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 107082268) has the molecular formula C12H15BrF3N and a molecular weight of 310.16 g/mol. Its IUPAC name is 4-(bromomethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name4-(bromomethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
PubChem CID107082268
Molecular FormulaC12H15BrF3N
Molecular Weight310.16 g/mol
Exact Mass309.03
IUPAC Name4-(bromomethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
SMILESCC(C)N(CC(F)(F)F)c1ccc(CBr)cc1
InChIInChI=1S/C12H15BrF3N/c1-9(2)17(8-12(14,15)16)11-5-3-10(7-13)4-6-11/h3-6,9H,7-8H2,1-2H3
InChIKeyAHIHFOCKCSPMRM-UHFFFAOYSA-N
XLogP4.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 54.36
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-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 4-(bromomethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline (CID 107082268) is 4-(bromomethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 4-(bromomethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 4-(bromomethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline is CC(C)N(CC(F)(F)F)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is AHIHFOCKCSPMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3N/c1-9(2)17(8-12(14,15)16)11-5-3-10(7-13)4-6-11/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 4-(bromomethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline?
4-(bromomethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 310.16 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 107082268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).