4-(3-bromophenyl)-4-[3-chloro-4-(difluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine;1-[3-chloro-4-(difluoromethoxy)phenyl]ethanone

C25H19BrCl2F4N2O4 — CID 87365411

IUPAC4-(3-bromophenyl)-4-[3-chloro-4-(difluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine;1-[3-chloro-4-(difluoromethoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(OC(F)F)c(Cl)c1.NC1=NC(c2cccc(Br)c2)(c2ccc(OC(F)F)c(Cl)c2)CO1
InChIInChI=1S/C16H12BrClF2N2O2.C9H7ClF2O2/c17-11-3-1-2-9(6-11)16(8-23-15(21)22-16)10-4-5-13(12(18)7-10)24-14(19)20;1-5(13)6-2-3-8(7(10)4-6)14-9(11)12/h1-7,14H,8H2,(H2,21,22);2-4,9H,1H3
InChIKeyYNRFIKKHKNMMIZ-UHFFFAOYSA-N
MW638.24 g/mol
LogP7.44
Rot. Bonds7

About 4-(3-bromophenyl)-4-[3-chloro-4-(difluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine;1-[3-chloro-4-(difluoromethoxy)phenyl]ethanone

4-(3-bromophenyl)-4-[3-chloro-4-(difluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine;1-[3-chloro-4-(difluoromethoxy)phenyl]ethanone (PubChem CID 87365411) has the molecular formula C25H19BrCl2F4N2O4 and a molecular weight of 638.24 g/mol. Its IUPAC name is 4-(3-bromophenyl)-4-[3-chloro-4-(difluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine;1-[3-chloro-4-(difluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name4-(3-bromophenyl)-4-[3-chloro-4-(difluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine;1-[3-chloro-4-(difluoromethoxy)phenyl]ethanone
PubChem CID87365411
Molecular FormulaC25H19BrCl2F4N2O4
Molecular Weight638.24 g/mol
Exact Mass635.98
IUPAC Name4-(3-bromophenyl)-4-[3-chloro-4-(difluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine;1-[3-chloro-4-(difluoromethoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(OC(F)F)c(Cl)c1.NC1=NC(c2cccc(Br)c2)(c2ccc(OC(F)F)c(Cl)c2)CO1
InChIInChI=1S/C16H12BrClF2N2O2.C9H7ClF2O2/c17-11-3-1-2-9(6-11)16(8-23-15(21)22-16)10-4-5-13(12(18)7-10)24-14(19)20;1-5(13)6-2-3-8(7(10)4-6)14-9(11)12/h1-7,14H,8H2,(H2,21,22);2-4,9H,1H3
InChIKeyYNRFIKKHKNMMIZ-UHFFFAOYSA-N
XLogP7.44
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.24
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]-2-(difluoromethoxy)phenol
CID 162557304
(4S)-4-[3-(6-chloropyrazin-2-yl)phenyl]-4-[4-(difluoromethoxy)-3-methylphenyl]-5H-1,3-oxazol-2-amine
CID 87365954
(4S)-4-(3-bromophenyl)-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine
CID 67346654
[4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenyl] methanesulfonate;[4-[1-(3-bromophenyl)ethenyl]phenyl] methanesulfonate
CID 87520462
4-[4-(difluoromethoxy)-3-methylphenyl]-4-(3-pyrazin-2-ylphenyl)-5H-1,3-oxazol-2-amine;formic acid
CID 67345684
4-bromo-2-chloro-1-(difluoromethoxy)benzene
CID 46311538
CID 89180418
CID 89180418
3-(3-bromophenyl)-3-[4-(difluoromethoxy)-3-methylphenyl]-1,2-dihydropyrrol-5-amine
CID 141243091
1-[4-(5-bromo-2-methylphenoxy)-3-chlorophenyl]ethanone
CID 107284741
(4-bromo-2-chlorophenyl) 4-(difluoromethoxy)-3-methoxybenzoate
CID 7934887
1-[3-[tert-butyl(dimethyl)silyl]oxy-4-(difluoromethoxy)phenyl]ethanone
CID 167736306
3-acetyl-N-[3-chloro-4-(difluoromethoxy)phenyl]benzenesulfonamide
CID 2466269

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-4-[3-chloro-4-(difluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine;1-[3-chloro-4-(difluoromethoxy)phenyl]ethanone?
The IUPAC name of 4-(3-bromophenyl)-4-[3-chloro-4-(difluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine;1-[3-chloro-4-(difluoromethoxy)phenyl]ethanone (CID 87365411) is 4-(3-bromophenyl)-4-[3-chloro-4-(difluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine;1-[3-chloro-4-(difluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 4-(3-bromophenyl)-4-[3-chloro-4-(difluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine;1-[3-chloro-4-(difluoromethoxy)phenyl]ethanone?
The canonical SMILES for 4-(3-bromophenyl)-4-[3-chloro-4-(difluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine;1-[3-chloro-4-(difluoromethoxy)phenyl]ethanone is CC(=O)c1ccc(OC(F)F)c(Cl)c1.NC1=NC(c2cccc(Br)c2)(c2ccc(OC(F)F)c(Cl)c2)CO1.
What is the InChIKey of 4-(3-bromophenyl)-4-[3-chloro-4-(difluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine;1-[3-chloro-4-(difluoromethoxy)phenyl]ethanone?
The InChIKey is YNRFIKKHKNMMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClF2N2O2.C9H7ClF2O2/c17-11-3-1-2-9(6-11)16(8-23-15(21)22-16)10-4-5-13(12(18)7-10)24-14(19)20;1-5(13)6-2-3-8(7(10)4-6)14-9(11)12/h1-7,14H,8H2,(H2,21,22);2-4,9H,1H3.
What are the key properties of 4-(3-bromophenyl)-4-[3-chloro-4-(difluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine;1-[3-chloro-4-(difluoromethoxy)phenyl]ethanone?
4-(3-bromophenyl)-4-[3-chloro-4-(difluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine;1-[3-chloro-4-(difluoromethoxy)phenyl]ethanone has a molecular weight of 638.24 g/mol, XLogP of 7.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-4-[3-chloro-4-(difluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine;1-[3-chloro-4-(difluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 87365411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).