2-[(7,8-difluoro-2-methylquinazolin-5-yl)iminomethyl]-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)pentan-2-ol

C22H19F6N3O2 — CID 87568015

IUPAC2-[(7,8-difluoro-2-methylquinazolin-5-yl)iminomethyl]-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)pentan-2-ol
SMILESCOc1c(F)cccc1C(C)CC(O)(/C=N/c1cc(F)c(F)c2nc(C)ncc12)C(F)(F)F
InChIInChI=1S/C22H19F6N3O2/c1-11(13-5-4-6-15(23)20(13)33-3)8-21(32,22(26,27)28)10-30-17-7-16(24)18(25)19-14(17)9-29-12(2)31-19/h4-7,9-11,32H,8H2,1-3H3/b30-10+
InChIKeyYHCPQXYTCNUQEH-WXMAUWIXSA-N
MW471.40 g/mol
LogP5.55
Rot. Bonds6

About 2-[(7,8-difluoro-2-methylquinazolin-5-yl)iminomethyl]-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)pentan-2-ol

2-[(7,8-difluoro-2-methylquinazolin-5-yl)iminomethyl]-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)pentan-2-ol (PubChem CID 87568015) has the molecular formula C22H19F6N3O2 and a molecular weight of 471.40 g/mol. Its IUPAC name is 2-[(7,8-difluoro-2-methylquinazolin-5-yl)iminomethyl]-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)pentan-2-ol.

Molecular Properties

Compound Name2-[(7,8-difluoro-2-methylquinazolin-5-yl)iminomethyl]-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)pentan-2-ol
PubChem CID87568015
Molecular FormulaC22H19F6N3O2
Molecular Weight471.40 g/mol
Exact Mass471.14
IUPAC Name2-[(7,8-difluoro-2-methylquinazolin-5-yl)iminomethyl]-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)pentan-2-ol
SMILESCOc1c(F)cccc1C(C)CC(O)(/C=N/c1cc(F)c(F)c2nc(C)ncc12)C(F)(F)F
InChIInChI=1S/C22H19F6N3O2/c1-11(13-5-4-6-15(23)20(13)33-3)8-21(32,22(26,27)28)10-30-17-7-16(24)18(25)19-14(17)9-29-12(2)31-19/h4-7,9-11,32H,8H2,1-3H3/b30-10+
InChIKeyYHCPQXYTCNUQEH-WXMAUWIXSA-N
XLogP5.55
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(7,8-difluoro-2-methylquinazolin-5-yl)iminomethyl]-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)pentan-2-ol?
The IUPAC name of 2-[(7,8-difluoro-2-methylquinazolin-5-yl)iminomethyl]-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)pentan-2-ol (CID 87568015) is 2-[(7,8-difluoro-2-methylquinazolin-5-yl)iminomethyl]-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)pentan-2-ol.
What is the SMILES notation for 2-[(7,8-difluoro-2-methylquinazolin-5-yl)iminomethyl]-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)pentan-2-ol?
The canonical SMILES for 2-[(7,8-difluoro-2-methylquinazolin-5-yl)iminomethyl]-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)pentan-2-ol is COc1c(F)cccc1C(C)CC(O)(/C=N/c1cc(F)c(F)c2nc(C)ncc12)C(F)(F)F.
What is the InChIKey of 2-[(7,8-difluoro-2-methylquinazolin-5-yl)iminomethyl]-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)pentan-2-ol?
The InChIKey is YHCPQXYTCNUQEH-WXMAUWIXSA-N. The full InChI is InChI=1S/C22H19F6N3O2/c1-11(13-5-4-6-15(23)20(13)33-3)8-21(32,22(26,27)28)10-30-17-7-16(24)18(25)19-14(17)9-29-12(2)31-19/h4-7,9-11,32H,8H2,1-3H3/b30-10+.
What are the key properties of 2-[(7,8-difluoro-2-methylquinazolin-5-yl)iminomethyl]-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)pentan-2-ol?
2-[(7,8-difluoro-2-methylquinazolin-5-yl)iminomethyl]-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)pentan-2-ol has a molecular weight of 471.40 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,8-difluoro-2-methylquinazolin-5-yl)iminomethyl]-1,1,1-trifluoro-4-(3-fluoro-2-methoxyphenyl)pentan-2-ol is sourced from PubChem (CID 87568015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).