N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine

C19H21F3N2O — CID 86901942

IUPACN-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine
SMILESFC(F)(F)c1ccc(CN(Cc2noc3c2CCCC3)C2CC2)cc1
InChIInChI=1S/C19H21F3N2O/c20-19(21,22)14-7-5-13(6-8-14)11-24(15-9-10-15)12-17-16-3-1-2-4-18(16)25-23-17/h5-8,15H,1-4,9-12H2
InChIKeyLOPFNZKFUVABNJ-UHFFFAOYSA-N
MW350.38 g/mol
LogP4.74
Rot. Bonds5

About N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine

N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine (PubChem CID 86901942) has the molecular formula C19H21F3N2O and a molecular weight of 350.38 g/mol. Its IUPAC name is N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine
PubChem CID86901942
Molecular FormulaC19H21F3N2O
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC NameN-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine
SMILESFC(F)(F)c1ccc(CN(Cc2noc3c2CCCC3)C2CC2)cc1
InChIInChI=1S/C19H21F3N2O/c20-19(21,22)14-7-5-13(6-8-14)11-24(15-9-10-15)12-17-16-3-1-2-4-18(16)25-23-17/h5-8,15H,1-4,9-12H2
InChIKeyLOPFNZKFUVABNJ-UHFFFAOYSA-N
XLogP4.74
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine (CID 86901942) is N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine is FC(F)(F)c1ccc(CN(Cc2noc3c2CCCC3)C2CC2)cc1.
What is the InChIKey of N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine?
The InChIKey is LOPFNZKFUVABNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O/c20-19(21,22)14-7-5-13(6-8-14)11-24(15-9-10-15)12-17-16-3-1-2-4-18(16)25-23-17/h5-8,15H,1-4,9-12H2.
What are the key properties of N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine?
N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine has a molecular weight of 350.38 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 86901942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).