6-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine

C16H11ClF3N3 — CID 70854816

IUPAC6-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(CNc2ncnc3ccc(Cl)cc23)cc1
InChIInChI=1S/C16H11ClF3N3/c17-12-5-6-14-13(7-12)15(23-9-22-14)21-8-10-1-3-11(4-2-10)16(18,19)20/h1-7,9H,8H2,(H,21,22,23)
InChIKeyZKTHNUNMMKFQNP-UHFFFAOYSA-N
MW337.73 g/mol
LogP4.91
Rot. Bonds3

About 6-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine

6-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine (PubChem CID 70854816) has the molecular formula C16H11ClF3N3 and a molecular weight of 337.73 g/mol. Its IUPAC name is 6-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
PubChem CID70854816
Molecular FormulaC16H11ClF3N3
Molecular Weight337.73 g/mol
Exact Mass337.06
IUPAC Name6-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(CNc2ncnc3ccc(Cl)cc23)cc1
InChIInChI=1S/C16H11ClF3N3/c17-12-5-6-14-13(7-12)15(23-9-22-14)21-8-10-1-3-11(4-2-10)16(18,19)20/h1-7,9H,8H2,(H,21,22,23)
InChIKeyZKTHNUNMMKFQNP-UHFFFAOYSA-N
XLogP4.91
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.73
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
The IUPAC name of 6-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine (CID 70854816) is 6-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine.
What is the SMILES notation for 6-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
The canonical SMILES for 6-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine is FC(F)(F)c1ccc(CNc2ncnc3ccc(Cl)cc23)cc1.
What is the InChIKey of 6-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
The InChIKey is ZKTHNUNMMKFQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3/c17-12-5-6-14-13(7-12)15(23-9-22-14)21-8-10-1-3-11(4-2-10)16(18,19)20/h1-7,9H,8H2,(H,21,22,23).
What are the key properties of 6-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
6-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine has a molecular weight of 337.73 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine is sourced from PubChem (CID 70854816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).