N-[1-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2-chloro-4-(trifluoromethyl)aniline;hydrochloride

C17H21Cl2F3N4O — CID 120859373

IUPACN-[1-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2-chloro-4-(trifluoromethyl)aniline;hydrochloride
SMILESCC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)c1nc(C2(N)CCC2)no1.Cl
InChIInChI=1S/C17H20ClF3N4O.ClH/c1-9(2)13(14-24-15(25-26-14)16(22)6-3-7-16)23-12-5-4-10(8-11(12)18)17(19,20)21;/h4-5,8-9,13,23H,3,6-7,22H2,1-2H3;1H
InChIKeyAFYMTFKALTZONB-UHFFFAOYSA-N
MW425.28 g/mol
LogP5.31
Rot. Bonds5

About N-[1-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2-chloro-4-(trifluoromethyl)aniline;hydrochloride

N-[1-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2-chloro-4-(trifluoromethyl)aniline;hydrochloride (PubChem CID 120859373) has the molecular formula C17H21Cl2F3N4O and a molecular weight of 425.28 g/mol. Its IUPAC name is N-[1-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2-chloro-4-(trifluoromethyl)aniline;hydrochloride.

Molecular Properties

Compound NameN-[1-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2-chloro-4-(trifluoromethyl)aniline;hydrochloride
PubChem CID120859373
Molecular FormulaC17H21Cl2F3N4O
Molecular Weight425.28 g/mol
Exact Mass424.10
IUPAC NameN-[1-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2-chloro-4-(trifluoromethyl)aniline;hydrochloride
SMILESCC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)c1nc(C2(N)CCC2)no1.Cl
InChIInChI=1S/C17H20ClF3N4O.ClH/c1-9(2)13(14-24-15(25-26-14)16(22)6-3-7-16)23-12-5-4-10(8-11(12)18)17(19,20)21;/h4-5,8-9,13,23H,3,6-7,22H2,1-2H3;1H
InChIKeyAFYMTFKALTZONB-UHFFFAOYSA-N
XLogP5.31
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.28
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
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CID 120858803
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N-[1-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-4-methylbenzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2-chloro-4-(trifluoromethyl)aniline;hydrochloride?
The IUPAC name of N-[1-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2-chloro-4-(trifluoromethyl)aniline;hydrochloride (CID 120859373) is N-[1-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2-chloro-4-(trifluoromethyl)aniline;hydrochloride.
What is the SMILES notation for N-[1-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2-chloro-4-(trifluoromethyl)aniline;hydrochloride?
The canonical SMILES for N-[1-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2-chloro-4-(trifluoromethyl)aniline;hydrochloride is CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)c1nc(C2(N)CCC2)no1.Cl.
What is the InChIKey of N-[1-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2-chloro-4-(trifluoromethyl)aniline;hydrochloride?
The InChIKey is AFYMTFKALTZONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N4O.ClH/c1-9(2)13(14-24-15(25-26-14)16(22)6-3-7-16)23-12-5-4-10(8-11(12)18)17(19,20)21;/h4-5,8-9,13,23H,3,6-7,22H2,1-2H3;1H.
What are the key properties of N-[1-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2-chloro-4-(trifluoromethyl)aniline;hydrochloride?
N-[1-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2-chloro-4-(trifluoromethyl)aniline;hydrochloride has a molecular weight of 425.28 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2-chloro-4-(trifluoromethyl)aniline;hydrochloride is sourced from PubChem (CID 120859373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).