2,3-dichloro-4-[2-fluoro-4-methoxy-5-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]aniline

C27H16Cl2F4N2O2 — CID 177245037

IUPAC2,3-dichloro-4-[2-fluoro-4-methoxy-5-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]aniline
SMILESCOc1cc(F)c(-c2ccc(N)c(Cl)c2Cl)cc1-c1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
InChIInChI=1S/C27H16Cl2F4N2O2/c1-36-23-12-19(30)18(16-6-7-20(34)25(29)24(16)28)11-17(23)13-3-2-4-14(9-13)26-35-21-10-15(27(31,32)33)5-8-22(21)37-26/h2-12H,34H2,1H3
InChIKeyHYPWIKANRCLIDY-UHFFFAOYSA-N
MW547.34 g/mol
LogP8.88
Rot. Bonds4

About 2,3-dichloro-4-[2-fluoro-4-methoxy-5-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]aniline

2,3-dichloro-4-[2-fluoro-4-methoxy-5-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]aniline (PubChem CID 177245037) has the molecular formula C27H16Cl2F4N2O2 and a molecular weight of 547.34 g/mol. Its IUPAC name is 2,3-dichloro-4-[2-fluoro-4-methoxy-5-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]aniline.

Molecular Properties

Compound Name2,3-dichloro-4-[2-fluoro-4-methoxy-5-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]aniline
PubChem CID177245037
Molecular FormulaC27H16Cl2F4N2O2
Molecular Weight547.34 g/mol
Exact Mass546.05
IUPAC Name2,3-dichloro-4-[2-fluoro-4-methoxy-5-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]aniline
SMILESCOc1cc(F)c(-c2ccc(N)c(Cl)c2Cl)cc1-c1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
InChIInChI=1S/C27H16Cl2F4N2O2/c1-36-23-12-19(30)18(16-6-7-20(34)25(29)24(16)28)11-17(23)13-3-2-4-14(9-13)26-35-21-10-15(27(31,32)33)5-8-22(21)37-26/h2-12H,34H2,1H3
InChIKeyHYPWIKANRCLIDY-UHFFFAOYSA-N
XLogP8.88
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.34
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-[2-fluoro-4-methoxy-5-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]aniline?
The IUPAC name of 2,3-dichloro-4-[2-fluoro-4-methoxy-5-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]aniline (CID 177245037) is 2,3-dichloro-4-[2-fluoro-4-methoxy-5-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]aniline.
What is the SMILES notation for 2,3-dichloro-4-[2-fluoro-4-methoxy-5-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]aniline?
The canonical SMILES for 2,3-dichloro-4-[2-fluoro-4-methoxy-5-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]aniline is COc1cc(F)c(-c2ccc(N)c(Cl)c2Cl)cc1-c1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1.
What is the InChIKey of 2,3-dichloro-4-[2-fluoro-4-methoxy-5-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]aniline?
The InChIKey is HYPWIKANRCLIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16Cl2F4N2O2/c1-36-23-12-19(30)18(16-6-7-20(34)25(29)24(16)28)11-17(23)13-3-2-4-14(9-13)26-35-21-10-15(27(31,32)33)5-8-22(21)37-26/h2-12H,34H2,1H3.
What are the key properties of 2,3-dichloro-4-[2-fluoro-4-methoxy-5-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]aniline?
2,3-dichloro-4-[2-fluoro-4-methoxy-5-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]aniline has a molecular weight of 547.34 g/mol, XLogP of 8.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-[2-fluoro-4-methoxy-5-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]aniline is sourced from PubChem (CID 177245037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).