3-chloro-N-[[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine

C16H11Cl3F3N3O — CID 3755485

IUPAC3-chloro-N-[[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1cnc(NCC2CC(c3c(Cl)cccc3Cl)=NO2)c(Cl)c1
InChIInChI=1S/C16H11Cl3F3N3O/c17-10-2-1-3-11(18)14(10)13-5-9(26-25-13)7-24-15-12(19)4-8(6-23-15)16(20,21)22/h1-4,6,9H,5,7H2,(H,23,24)
InChIKeyDKMQIEPVBABDPD-UHFFFAOYSA-N
MW424.64 g/mol
LogP5.67
Rot. Bonds4

About 3-chloro-N-[[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine

3-chloro-N-[[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 3755485) has the molecular formula C16H11Cl3F3N3O and a molecular weight of 424.64 g/mol. Its IUPAC name is 3-chloro-N-[[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name3-chloro-N-[[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID3755485
Molecular FormulaC16H11Cl3F3N3O
Molecular Weight424.64 g/mol
Exact Mass422.99
IUPAC Name3-chloro-N-[[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1cnc(NCC2CC(c3c(Cl)cccc3Cl)=NO2)c(Cl)c1
InChIInChI=1S/C16H11Cl3F3N3O/c17-10-2-1-3-11(18)14(10)13-5-9(26-25-13)7-24-15-12(19)4-8(6-23-15)16(20,21)22/h1-4,6,9H,5,7H2,(H,23,24)
InChIKeyDKMQIEPVBABDPD-UHFFFAOYSA-N
XLogP5.67
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.64
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 3-chloro-N-[[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine (CID 3755485) is 3-chloro-N-[[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 3-chloro-N-[[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 3-chloro-N-[[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine is FC(F)(F)c1cnc(NCC2CC(c3c(Cl)cccc3Cl)=NO2)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is DKMQIEPVBABDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3F3N3O/c17-10-2-1-3-11(18)14(10)13-5-9(26-25-13)7-24-15-12(19)4-8(6-23-15)16(20,21)22/h1-4,6,9H,5,7H2,(H,23,24).
What are the key properties of 3-chloro-N-[[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine?
3-chloro-N-[[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 424.64 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 3755485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).