N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[methylamino(phenyl)methyl]cyclopropan-1-amine

C20H20F6N2 — CID 10001148

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[methylamino(phenyl)methyl]cyclopropan-1-amine
SMILESCNC(c1ccccc1)C1(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H20F6N2/c1-27-17(14-5-3-2-4-6-14)18(7-8-18)28-12-13-9-15(19(21,22)23)11-16(10-13)20(24,25)26/h2-6,9-11,17,27-28H,7-8,12H2,1H3
InChIKeyKQMACMYDELVGSR-UHFFFAOYSA-N
MW402.38 g/mol
LogP5.31
Rot. Bonds6

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[methylamino(phenyl)methyl]cyclopropan-1-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[methylamino(phenyl)methyl]cyclopropan-1-amine (PubChem CID 10001148) has the molecular formula C20H20F6N2 and a molecular weight of 402.38 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[methylamino(phenyl)methyl]cyclopropan-1-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[methylamino(phenyl)methyl]cyclopropan-1-amine
PubChem CID10001148
Molecular FormulaC20H20F6N2
Molecular Weight402.38 g/mol
Exact Mass402.15
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[methylamino(phenyl)methyl]cyclopropan-1-amine
SMILESCNC(c1ccccc1)C1(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H20F6N2/c1-27-17(14-5-3-2-4-6-14)18(7-8-18)28-12-13-9-15(19(21,22)23)11-16(10-13)20(24,25)26/h2-6,9-11,17,27-28H,7-8,12H2,1H3
InChIKeyKQMACMYDELVGSR-UHFFFAOYSA-N
XLogP5.31
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.38
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[methylamino(phenyl)methyl]cyclopropan-1-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[methylamino(phenyl)methyl]cyclopropan-1-amine (CID 10001148) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[methylamino(phenyl)methyl]cyclopropan-1-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[methylamino(phenyl)methyl]cyclopropan-1-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[methylamino(phenyl)methyl]cyclopropan-1-amine is CNC(c1ccccc1)C1(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[methylamino(phenyl)methyl]cyclopropan-1-amine?
The InChIKey is KQMACMYDELVGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N2/c1-27-17(14-5-3-2-4-6-14)18(7-8-18)28-12-13-9-15(19(21,22)23)11-16(10-13)20(24,25)26/h2-6,9-11,17,27-28H,7-8,12H2,1H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[methylamino(phenyl)methyl]cyclopropan-1-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[methylamino(phenyl)methyl]cyclopropan-1-amine has a molecular weight of 402.38 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[methylamino(phenyl)methyl]cyclopropan-1-amine is sourced from PubChem (CID 10001148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).