7-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine

C16H11F4N3 — CID 142682778

IUPAC7-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
SMILESFc1ccc2c(NCc3cccc(C(F)(F)F)c3)ncnc2c1
InChIInChI=1S/C16H11F4N3/c17-12-4-5-13-14(7-12)22-9-23-15(13)21-8-10-2-1-3-11(6-10)16(18,19)20/h1-7,9H,8H2,(H,21,22,23)
InChIKeyFRQOKXQAGGYSCE-UHFFFAOYSA-N
MW321.28 g/mol
LogP4.40
Rot. Bonds3

About 7-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine

7-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine (PubChem CID 142682778) has the molecular formula C16H11F4N3 and a molecular weight of 321.28 g/mol. Its IUPAC name is 7-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine.

Molecular Properties

Compound Name7-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
PubChem CID142682778
Molecular FormulaC16H11F4N3
Molecular Weight321.28 g/mol
Exact Mass321.09
IUPAC Name7-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
SMILESFc1ccc2c(NCc3cccc(C(F)(F)F)c3)ncnc2c1
InChIInChI=1S/C16H11F4N3/c17-12-4-5-13-14(7-12)22-9-23-15(13)21-8-10-2-1-3-11(6-10)16(18,19)20/h1-7,9H,8H2,(H,21,22,23)
InChIKeyFRQOKXQAGGYSCE-UHFFFAOYSA-N
XLogP4.40
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
The IUPAC name of 7-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine (CID 142682778) is 7-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine.
What is the SMILES notation for 7-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
The canonical SMILES for 7-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine is Fc1ccc2c(NCc3cccc(C(F)(F)F)c3)ncnc2c1.
What is the InChIKey of 7-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
The InChIKey is FRQOKXQAGGYSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N3/c17-12-4-5-13-14(7-12)22-9-23-15(13)21-8-10-2-1-3-11(6-10)16(18,19)20/h1-7,9H,8H2,(H,21,22,23).
What are the key properties of 7-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
7-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine has a molecular weight of 321.28 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine is sourced from PubChem (CID 142682778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).