1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethanamine

C17H13ClF4N4O — CID 138732946

IUPAC1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethanamine
SMILESNC(COc1ccc(F)cc1F)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C17H13ClF4N4O/c18-11-3-1-9(5-14(11)26-17(16(21)22)24-8-25-26)13(23)7-27-15-4-2-10(19)6-12(15)20/h1-6,8,13,16H,7,23H2
InChIKeyTVHXCCIRPMEWGG-UHFFFAOYSA-N
MW400.76 g/mol
LogP4.22
Rot. Bonds6

About 1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethanamine

1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethanamine (PubChem CID 138732946) has the molecular formula C17H13ClF4N4O and a molecular weight of 400.76 g/mol. Its IUPAC name is 1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethanamine.

Molecular Properties

Compound Name1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethanamine
PubChem CID138732946
Molecular FormulaC17H13ClF4N4O
Molecular Weight400.76 g/mol
Exact Mass400.07
IUPAC Name1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethanamine
SMILESNC(COc1ccc(F)cc1F)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C17H13ClF4N4O/c18-11-3-1-9(5-14(11)26-17(16(21)22)24-8-25-26)13(23)7-27-15-4-2-10(19)6-12(15)20/h1-6,8,13,16H,7,23H2
InChIKeyTVHXCCIRPMEWGG-UHFFFAOYSA-N
XLogP4.22
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.76
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethanamine?
The IUPAC name of 1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethanamine (CID 138732946) is 1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethanamine.
What is the SMILES notation for 1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethanamine?
The canonical SMILES for 1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethanamine is NC(COc1ccc(F)cc1F)c1ccc(Cl)c(-n2ncnc2C(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethanamine?
The InChIKey is TVHXCCIRPMEWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF4N4O/c18-11-3-1-9(5-14(11)26-17(16(21)22)24-8-25-26)13(23)7-27-15-4-2-10(19)6-12(15)20/h1-6,8,13,16H,7,23H2.
What are the key properties of 1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethanamine?
1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethanamine has a molecular weight of 400.76 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethanamine is sourced from PubChem (CID 138732946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).