6-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)-3H-quinazolin-4-one

C16H7ClF6N2O2 — CID 154400368

IUPAC6-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc12
InChIInChI=1S/C16H7ClF6N2O2/c17-10-5-7(15(18,19)20)1-4-12(10)27-8-2-3-11-9(6-8)13(26)25-14(24-11)16(21,22)23/h1-6H,(H,24,25,26)
InChIKeyVCCKJUQXYZWHRO-UHFFFAOYSA-N
MW408.69 g/mol
LogP5.41
Rot. Bonds2

About 6-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)-3H-quinazolin-4-one

6-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 154400368) has the molecular formula C16H7ClF6N2O2 and a molecular weight of 408.69 g/mol. Its IUPAC name is 6-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID154400368
Molecular FormulaC16H7ClF6N2O2
Molecular Weight408.69 g/mol
Exact Mass408.01
IUPAC Name6-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc12
InChIInChI=1S/C16H7ClF6N2O2/c17-10-5-7(15(18,19)20)1-4-12(10)27-8-2-3-11-9(6-8)13(26)25-14(24-11)16(21,22)23/h1-6H,(H,24,25,26)
InChIKeyVCCKJUQXYZWHRO-UHFFFAOYSA-N
XLogP5.41
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.69
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[2-chloro-4-(trifluoromethyl)phenoxy]quinoxaline
CID 14255780
2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 15574482
6-[2-chloro-4-(trifluoromethyl)phenoxy]quinolin-3-amine
CID 14279953
6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)-1H-benzimidazole
CID 19086708
1-(4-tert-butylphenoxy)-2-chloro-4-(trifluoromethyl)benzene
CID 70799689
6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalene
CID 143273839
4-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 12940613
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-hydroxybenzoic acid
CID 14554243
7-bromo-6-chloro-2-(trifluoromethyl)-3H-quinazolin-4-one
CID 137178984
2-chloro-1-(4-chloro-3-dimethoxyphosphorylphenoxy)-4-(trifluoromethyl)benzene
CID 54063494
7-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalene-2-carbaldehyde
CID 142665010
CID 89104061
CID 89104061

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 6-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)-3H-quinazolin-4-one (CID 154400368) is 6-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 6-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 6-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)-3H-quinazolin-4-one is O=c1[nH]c(C(F)(F)F)nc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc12.
What is the InChIKey of 6-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is VCCKJUQXYZWHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7ClF6N2O2/c17-10-5-7(15(18,19)20)1-4-12(10)27-8-2-3-11-9(6-8)13(26)25-14(24-11)16(21,22)23/h1-6H,(H,24,25,26).
What are the key properties of 6-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)-3H-quinazolin-4-one?
6-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 408.69 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 154400368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).