N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]ethanamine;ethane

C12H17ClF3N — CID 142037063

IUPACN-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]ethanamine;ethane
SMILESCC.CCNCc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H11ClF3N.C2H6/c1-2-15-6-7-3-4-8(5-9(7)11)10(12,13)14;1-2/h3-5,15H,2,6H2,1H3;1-2H3
InChIKeyPJAWNFYSYUXMGL-UHFFFAOYSA-N
MW267.72 g/mol
LogP4.49
Rot. Bonds3

About N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]ethanamine;ethane

N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]ethanamine;ethane (PubChem CID 142037063) has the molecular formula C12H17ClF3N and a molecular weight of 267.72 g/mol. Its IUPAC name is N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]ethanamine;ethane.

Molecular Properties

Compound NameN-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]ethanamine;ethane
PubChem CID142037063
Molecular FormulaC12H17ClF3N
Molecular Weight267.72 g/mol
Exact Mass267.10
IUPAC NameN-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]ethanamine;ethane
SMILESCC.CCNCc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H11ClF3N.C2H6/c1-2-15-6-7-3-4-8(5-9(7)11)10(12,13)14;1-2/h3-5,15H,2,6H2,1H3;1-2H3
InChIKeyPJAWNFYSYUXMGL-UHFFFAOYSA-N
XLogP4.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]ethanamine;ethane?
The IUPAC name of N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]ethanamine;ethane (CID 142037063) is N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]ethanamine;ethane.
What is the SMILES notation for N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]ethanamine;ethane?
The canonical SMILES for N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]ethanamine;ethane is CC.CCNCc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]ethanamine;ethane?
The InChIKey is PJAWNFYSYUXMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3N.C2H6/c1-2-15-6-7-3-4-8(5-9(7)11)10(12,13)14;1-2/h3-5,15H,2,6H2,1H3;1-2H3.
What are the key properties of N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]ethanamine;ethane?
N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]ethanamine;ethane has a molecular weight of 267.72 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]ethanamine;ethane is sourced from PubChem (CID 142037063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).