N-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2,2-trifluoroethanamine

C18H17BrF3N5O — CID 50995098

IUPACN-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2,2-trifluoroethanamine
SMILESFC(F)(F)CNCc1cccnc1Oc1ccc2c(nnn2CC2CC2)c1Br
InChIInChI=1S/C18H17BrF3N5O/c19-15-14(6-5-13-16(15)25-26-27(13)9-11-3-4-11)28-17-12(2-1-7-24-17)8-23-10-18(20,21)22/h1-2,5-7,11,23H,3-4,8-10H2
InChIKeyXSJHSTRGEXFQFG-UHFFFAOYSA-N
MW456.27 g/mol
LogP4.44
Rot. Bonds7

About N-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2,2-trifluoroethanamine

N-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2,2-trifluoroethanamine (PubChem CID 50995098) has the molecular formula C18H17BrF3N5O and a molecular weight of 456.27 g/mol. Its IUPAC name is N-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2,2-trifluoroethanamine
PubChem CID50995098
Molecular FormulaC18H17BrF3N5O
Molecular Weight456.27 g/mol
Exact Mass455.06
IUPAC NameN-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2,2-trifluoroethanamine
SMILESFC(F)(F)CNCc1cccnc1Oc1ccc2c(nnn2CC2CC2)c1Br
InChIInChI=1S/C18H17BrF3N5O/c19-15-14(6-5-13-16(15)25-26-27(13)9-11-3-4-11)28-17-12(2-1-7-24-17)8-23-10-18(20,21)22/h1-2,5-7,11,23H,3-4,8-10H2
InChIKeyXSJHSTRGEXFQFG-UHFFFAOYSA-N
XLogP4.44
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.27
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2,2-trifluoroethanamine (CID 50995098) is N-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2,2-trifluoroethanamine is FC(F)(F)CNCc1cccnc1Oc1ccc2c(nnn2CC2CC2)c1Br.
What is the InChIKey of N-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2,2-trifluoroethanamine?
The InChIKey is XSJHSTRGEXFQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF3N5O/c19-15-14(6-5-13-16(15)25-26-27(13)9-11-3-4-11)28-17-12(2-1-7-24-17)8-23-10-18(20,21)22/h1-2,5-7,11,23H,3-4,8-10H2.
What are the key properties of N-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2,2-trifluoroethanamine?
N-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2,2-trifluoroethanamine has a molecular weight of 456.27 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 50995098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).