1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine

C16H13F6N — CID 7130668

IUPAC1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine
SMILESFC(F)(F)c1cccc(CNCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H13F6N/c17-15(18,19)13-5-1-3-11(7-13)9-23-10-12-4-2-6-14(8-12)16(20,21)22/h1-8,23H,9-10H2
InChIKeySHPHDCSCFBKTES-UHFFFAOYSA-N
MW333.28 g/mol
LogP5.01
Rot. Bonds4

About 1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine

1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine (PubChem CID 7130668) has the molecular formula C16H13F6N and a molecular weight of 333.28 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine
PubChem CID7130668
Molecular FormulaC16H13F6N
Molecular Weight333.28 g/mol
Exact Mass333.10
IUPAC Name1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine
SMILESFC(F)(F)c1cccc(CNCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H13F6N/c17-15(18,19)13-5-1-3-11(7-13)9-23-10-12-4-2-6-14(8-12)16(20,21)22/h1-8,23H,9-10H2
InChIKeySHPHDCSCFBKTES-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.28
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine?
The IUPAC name of 1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine (CID 7130668) is 1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine?
The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine is FC(F)(F)c1cccc(CNCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine?
The InChIKey is SHPHDCSCFBKTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6N/c17-15(18,19)13-5-1-3-11(7-13)9-23-10-12-4-2-6-14(8-12)16(20,21)22/h1-8,23H,9-10H2.
What are the key properties of 1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine?
1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine has a molecular weight of 333.28 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine is sourced from PubChem (CID 7130668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).