4-[3-(4-chlorophenyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-1,2-oxazol-5-yl]-2-methylaniline

C19H14ClF7N2O — CID 86601554

IUPAC4-[3-(4-chlorophenyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-1,2-oxazol-5-yl]-2-methylaniline
SMILESCc1cc(C2(C(F)(F)C(F)(F)C(F)(F)F)CC(c3ccc(Cl)cc3)=NO2)ccc1N
InChIInChI=1S/C19H14ClF7N2O/c1-10-8-12(4-7-14(10)28)16(17(21,22)18(23,24)19(25,26)27)9-15(29-30-16)11-2-5-13(20)6-3-11/h2-8H,9,28H2,1H3
InChIKeyVIIHHDQUAUJFEF-UHFFFAOYSA-N
MW454.77 g/mol
LogP6.08
Rot. Bonds4

About 4-[3-(4-chlorophenyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-1,2-oxazol-5-yl]-2-methylaniline

4-[3-(4-chlorophenyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-1,2-oxazol-5-yl]-2-methylaniline (PubChem CID 86601554) has the molecular formula C19H14ClF7N2O and a molecular weight of 454.77 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-1,2-oxazol-5-yl]-2-methylaniline.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-1,2-oxazol-5-yl]-2-methylaniline
PubChem CID86601554
Molecular FormulaC19H14ClF7N2O
Molecular Weight454.77 g/mol
Exact Mass454.07
IUPAC Name4-[3-(4-chlorophenyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-1,2-oxazol-5-yl]-2-methylaniline
SMILESCc1cc(C2(C(F)(F)C(F)(F)C(F)(F)F)CC(c3ccc(Cl)cc3)=NO2)ccc1N
InChIInChI=1S/C19H14ClF7N2O/c1-10-8-12(4-7-14(10)28)16(17(21,22)18(23,24)19(25,26)27)9-15(29-30-16)11-2-5-13(20)6-3-11/h2-8H,9,28H2,1H3
InChIKeyVIIHHDQUAUJFEF-UHFFFAOYSA-N
XLogP6.08
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.77
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(4-Chlorophenyl)cyclopropylmethanone O-[(4-aminophenyl)methyl]oxime
CID 54230357
2-Methyl-4-(3-methyl-5-trifluoromethyl-4,5-dihydroisoxazol-5-yl)aniline
CID 23074916
(E)-2-(4-amino-3-methylphenyl)-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-ol
CID 23131626
1-(4-Amino-3-methylphenyl)-1-(4-chlorophenyl)-2,2,2-trifluoroethanol
CID 23131631
4-[1-(4-Chlorophenyl)-2,2,2-trifluoro-1-methoxyethyl]-2-methylaniline
CID 23131641
5-(3,5-Dichlorophenyl)-3-(3-methyl-4-nitrophenyl)-5-trifluoromethyl-4,5-dihydroisoxazole
CID 23159801
3-(4-Amino-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazole
CID 23159824
N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropan-2-imine
CID 58223545
4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]aniline
CID 58223548
N-{4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]phenyl}-2,2,2-trifluoroethanimidoyl chloride
CID 58223560
5-(5-(3,5-Dichlorophenyl)-4,5-dihydro-5-trifluoromethyl-3-isoxazolyl)-2-methylaniline
CID 59355618
5-(5-(3,5-Dichlorophenyl)-4,5-dihydro-5-trifluoromethyl-3-isoxazolyl)-2-ethylaniline
CID 59355628

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-1,2-oxazol-5-yl]-2-methylaniline?
The IUPAC name of 4-[3-(4-chlorophenyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-1,2-oxazol-5-yl]-2-methylaniline (CID 86601554) is 4-[3-(4-chlorophenyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-1,2-oxazol-5-yl]-2-methylaniline.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-1,2-oxazol-5-yl]-2-methylaniline?
The canonical SMILES for 4-[3-(4-chlorophenyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-1,2-oxazol-5-yl]-2-methylaniline is Cc1cc(C2(C(F)(F)C(F)(F)C(F)(F)F)CC(c3ccc(Cl)cc3)=NO2)ccc1N.
What is the InChIKey of 4-[3-(4-chlorophenyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-1,2-oxazol-5-yl]-2-methylaniline?
The InChIKey is VIIHHDQUAUJFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF7N2O/c1-10-8-12(4-7-14(10)28)16(17(21,22)18(23,24)19(25,26)27)9-15(29-30-16)11-2-5-13(20)6-3-11/h2-8H,9,28H2,1H3.
What are the key properties of 4-[3-(4-chlorophenyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-1,2-oxazol-5-yl]-2-methylaniline?
4-[3-(4-chlorophenyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-1,2-oxazol-5-yl]-2-methylaniline has a molecular weight of 454.77 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-1,2-oxazol-5-yl]-2-methylaniline is sourced from PubChem (CID 86601554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).