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

C17H13ClF4N4O — CID 138545256

IUPAC(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethanamine
SMILESN[C@H](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/t13-/m1/s1
InChIKeyTVHXCCIRPMEWGG-CYBMUJFWSA-N
MW400.76 g/mol
LogP4.22
Rot. Bonds6

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

(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethanamine (PubChem CID 138545256) has the molecular formula C17H13ClF4N4O and a molecular weight of 400.76 g/mol. Its IUPAC name is (1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethanamine
PubChem CID138545256
Molecular FormulaC17H13ClF4N4O
Molecular Weight400.76 g/mol
Exact Mass400.07
IUPAC Name(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethanamine
SMILESN[C@H](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/t13-/m1/s1
InChIKeyTVHXCCIRPMEWGG-CYBMUJFWSA-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 (1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethanamine?
The IUPAC name of (1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethanamine (CID 138545256) is (1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethanamine.
What is the SMILES notation for (1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethanamine?
The canonical SMILES for (1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethanamine is N[C@H](COc1ccc(F)cc1F)c1ccc(Cl)c(-n2ncnc2C(F)F)c1.
What is the InChIKey of (1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethanamine?
The InChIKey is TVHXCCIRPMEWGG-CYBMUJFWSA-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/t13-/m1/s1.
What are the key properties of (1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethanamine?
(1S)-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 (1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethanamine is sourced from PubChem (CID 138545256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).