6-bromo-5-phenylmethoxy-2-propan-2-yloxy-4-(trifluoromethyl)quinoline

C20H17BrF3NO2 — CID 21094380

IUPAC6-bromo-5-phenylmethoxy-2-propan-2-yloxy-4-(trifluoromethyl)quinoline
SMILESCC(C)Oc1cc(C(F)(F)F)c2c(OCc3ccccc3)c(Br)ccc2n1
InChIInChI=1S/C20H17BrF3NO2/c1-12(2)27-17-10-14(20(22,23)24)18-16(25-17)9-8-15(21)19(18)26-11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3
InChIKeyHSADZWWXVFTXKO-UHFFFAOYSA-N
MW440.26 g/mol
LogP6.38
Rot. Bonds5

About 6-bromo-5-phenylmethoxy-2-propan-2-yloxy-4-(trifluoromethyl)quinoline

6-bromo-5-phenylmethoxy-2-propan-2-yloxy-4-(trifluoromethyl)quinoline (PubChem CID 21094380) has the molecular formula C20H17BrF3NO2 and a molecular weight of 440.26 g/mol. Its IUPAC name is 6-bromo-5-phenylmethoxy-2-propan-2-yloxy-4-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name6-bromo-5-phenylmethoxy-2-propan-2-yloxy-4-(trifluoromethyl)quinoline
PubChem CID21094380
Molecular FormulaC20H17BrF3NO2
Molecular Weight440.26 g/mol
Exact Mass439.04
IUPAC Name6-bromo-5-phenylmethoxy-2-propan-2-yloxy-4-(trifluoromethyl)quinoline
SMILESCC(C)Oc1cc(C(F)(F)F)c2c(OCc3ccccc3)c(Br)ccc2n1
InChIInChI=1S/C20H17BrF3NO2/c1-12(2)27-17-10-14(20(22,23)24)18-16(25-17)9-8-15(21)19(18)26-11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3
InChIKeyHSADZWWXVFTXKO-UHFFFAOYSA-N
XLogP6.38
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.26
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 633685
CID 633685
CID 627946
CID 627946
CID 49780579
CID 49780579
CID 162649427
CID 162649427
CID 168270188
CID 168270188
CID 168289530
CID 168289530
CID 168296012
CID 168296012
CID 10924771
CID 10924771
CID 11748764
CID 11748764
CID 11667032
CID 11667032
CID 5459429
CID 5459429
CID 11537343
CID 11537343

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-phenylmethoxy-2-propan-2-yloxy-4-(trifluoromethyl)quinoline?
The IUPAC name of 6-bromo-5-phenylmethoxy-2-propan-2-yloxy-4-(trifluoromethyl)quinoline (CID 21094380) is 6-bromo-5-phenylmethoxy-2-propan-2-yloxy-4-(trifluoromethyl)quinoline.
What is the SMILES notation for 6-bromo-5-phenylmethoxy-2-propan-2-yloxy-4-(trifluoromethyl)quinoline?
The canonical SMILES for 6-bromo-5-phenylmethoxy-2-propan-2-yloxy-4-(trifluoromethyl)quinoline is CC(C)Oc1cc(C(F)(F)F)c2c(OCc3ccccc3)c(Br)ccc2n1.
What is the InChIKey of 6-bromo-5-phenylmethoxy-2-propan-2-yloxy-4-(trifluoromethyl)quinoline?
The InChIKey is HSADZWWXVFTXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF3NO2/c1-12(2)27-17-10-14(20(22,23)24)18-16(25-17)9-8-15(21)19(18)26-11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3.
What are the key properties of 6-bromo-5-phenylmethoxy-2-propan-2-yloxy-4-(trifluoromethyl)quinoline?
6-bromo-5-phenylmethoxy-2-propan-2-yloxy-4-(trifluoromethyl)quinoline has a molecular weight of 440.26 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-phenylmethoxy-2-propan-2-yloxy-4-(trifluoromethyl)quinoline is sourced from PubChem (CID 21094380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).