[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine;hydrochloride

C17H14Cl3F3N2O — CID 86673644

IUPAC[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine;hydrochloride
SMILESCl.NCc1cccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1
InChIInChI=1S/C17H13Cl2F3N2O.ClH/c18-13-5-12(6-14(19)7-13)16(17(20,21)22)8-15(24-25-16)11-3-1-2-10(4-11)9-23;/h1-7H,8-9,23H2;1H
InChIKeyHWMINSJRDGTURZ-UHFFFAOYSA-N
MW425.67 g/mol
LogP5.46
Rot. Bonds3

About [3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine;hydrochloride

[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine;hydrochloride (PubChem CID 86673644) has the molecular formula C17H14Cl3F3N2O and a molecular weight of 425.67 g/mol. Its IUPAC name is [3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine;hydrochloride.

Molecular Properties

Compound Name[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine;hydrochloride
PubChem CID86673644
Molecular FormulaC17H14Cl3F3N2O
Molecular Weight425.67 g/mol
Exact Mass424.01
IUPAC Name[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine;hydrochloride
SMILESCl.NCc1cccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1
InChIInChI=1S/C17H13Cl2F3N2O.ClH/c18-13-5-12(6-14(19)7-13)16(17(20,21)22)8-15(24-25-16)11-3-1-2-10(4-11)9-23;/h1-7H,8-9,23H2;1H
InChIKeyHWMINSJRDGTURZ-UHFFFAOYSA-N
XLogP5.46
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.67
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5S)-5-(3-chlorophenyl)-4-nitro-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole
CID 134944718
3-(4-Amino-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazole
CID 23159824
1-[4-[5-(3,5-Dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]phenylmethyl]-3-(2,2,2-trifluoroethyl)urea
CID 23634409
3-(4-chloro-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 25157663
methyl N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate
CID 25182666
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N'-prop-2-ynoxybenzenecarboximidamide
CID 25229686
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-2,3-dihydro-1H-inden-1-amine
CID 44232406
3-[4-(Aminomethyl)phenyl]-5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydro-isoxazole
CID 44628234
3-(4-Aminomethyl-3-chlorophenyl)-5-(3,4,5-trichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazole
CID 44628299
N-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]propanamide
CID 45110110
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N',2-dimethyl-N-propylbenzenecarboximidamide
CID 46832692
N-{5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-2-fluorobenzyl}acetamide
CID 53477083

Frequently Asked Questions

What is the IUPAC name of [3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine;hydrochloride?
The IUPAC name of [3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine;hydrochloride (CID 86673644) is [3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine;hydrochloride.
What is the SMILES notation for [3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine;hydrochloride?
The canonical SMILES for [3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine;hydrochloride is Cl.NCc1cccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1.
What is the InChIKey of [3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine;hydrochloride?
The InChIKey is HWMINSJRDGTURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F3N2O.ClH/c18-13-5-12(6-14(19)7-13)16(17(20,21)22)8-15(24-25-16)11-3-1-2-10(4-11)9-23;/h1-7H,8-9,23H2;1H.
What are the key properties of [3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine;hydrochloride?
[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine;hydrochloride has a molecular weight of 425.67 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine;hydrochloride is sourced from PubChem (CID 86673644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).