1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanamine

C16H11Cl2F6N — CID 11952112

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanamine
SMILESFC(F)(F)c1ccc(Cl)c(CNCc2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C16H11Cl2F6N/c17-13-3-1-11(15(19,20)21)5-9(13)7-25-8-10-6-12(16(22,23)24)2-4-14(10)18/h1-6,25H,7-8H2
InChIKeyCGNWVEOKSYNKOU-UHFFFAOYSA-N
MW402.17 g/mol
LogP6.32
Rot. Bonds4

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanamine

1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanamine (PubChem CID 11952112) has the molecular formula C16H11Cl2F6N and a molecular weight of 402.17 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanamine
PubChem CID11952112
Molecular FormulaC16H11Cl2F6N
Molecular Weight402.17 g/mol
Exact Mass401.02
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanamine
SMILESFC(F)(F)c1ccc(Cl)c(CNCc2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C16H11Cl2F6N/c17-13-3-1-11(15(19,20)21)5-9(13)7-25-8-10-6-12(16(22,23)24)2-4-14(10)18/h1-6,25H,7-8H2
InChIKeyCGNWVEOKSYNKOU-UHFFFAOYSA-N
XLogP6.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.17
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanamine?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanamine (CID 11952112) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanamine?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanamine is FC(F)(F)c1ccc(Cl)c(CNCc2cc(C(F)(F)F)ccc2Cl)c1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanamine?
The InChIKey is CGNWVEOKSYNKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F6N/c17-13-3-1-11(15(19,20)21)5-9(13)7-25-8-10-6-12(16(22,23)24)2-4-14(10)18/h1-6,25H,7-8H2.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanamine?
1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanamine has a molecular weight of 402.17 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]methanamine is sourced from PubChem (CID 11952112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).