4-(2-aminopropyl)-3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)aniline

C12H16ClF3N2 — CID 114064849

IUPAC4-(2-aminopropyl)-3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCC(N)Cc1ccc(N(C)CC(F)(F)F)cc1Cl
InChIInChI=1S/C12H16ClF3N2/c1-8(17)5-9-3-4-10(6-11(9)13)18(2)7-12(14,15)16/h3-4,6,8H,5,7,17H2,1-2H3
InChIKeyKXIILJXDAIWHRN-UHFFFAOYSA-N
MW280.72 g/mol
LogP3.23
Rot. Bonds4

About 4-(2-aminopropyl)-3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)aniline

4-(2-aminopropyl)-3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 114064849) has the molecular formula C12H16ClF3N2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 4-(2-aminopropyl)-3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name4-(2-aminopropyl)-3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)aniline
PubChem CID114064849
Molecular FormulaC12H16ClF3N2
Molecular Weight280.72 g/mol
Exact Mass280.10
IUPAC Name4-(2-aminopropyl)-3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCC(N)Cc1ccc(N(C)CC(F)(F)F)cc1Cl
InChIInChI=1S/C12H16ClF3N2/c1-8(17)5-9-3-4-10(6-11(9)13)18(2)7-12(14,15)16/h3-4,6,8H,5,7,17H2,1-2H3
InChIKeyKXIILJXDAIWHRN-UHFFFAOYSA-N
XLogP3.23
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropyl)-3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 4-(2-aminopropyl)-3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)aniline (CID 114064849) is 4-(2-aminopropyl)-3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 4-(2-aminopropyl)-3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 4-(2-aminopropyl)-3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)aniline is CC(N)Cc1ccc(N(C)CC(F)(F)F)cc1Cl.
What is the InChIKey of 4-(2-aminopropyl)-3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is KXIILJXDAIWHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N2/c1-8(17)5-9-3-4-10(6-11(9)13)18(2)7-12(14,15)16/h3-4,6,8H,5,7,17H2,1-2H3.
What are the key properties of 4-(2-aminopropyl)-3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
4-(2-aminopropyl)-3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 280.72 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropyl)-3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 114064849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).