N-[(1R)-1-(4-bromophenyl)propyl]-2-(trifluoromethyl)quinazolin-4-amine

C18H15BrF3N3 — CID 9205325

IUPACN-[(1R)-1-(4-bromophenyl)propyl]-2-(trifluoromethyl)quinazolin-4-amine
SMILESCC[C@@H](Nc1nc(C(F)(F)F)nc2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C18H15BrF3N3/c1-2-14(11-7-9-12(19)10-8-11)23-16-13-5-3-4-6-15(13)24-17(25-16)18(20,21)22/h3-10,14H,2H2,1H3,(H,23,24,25)/t14-/m1/s1
InChIKeyGBJQWPSSQHUYCL-CQSZACIVSA-N
MW410.24 g/mol
LogP5.97
Rot. Bonds4

About N-[(1R)-1-(4-bromophenyl)propyl]-2-(trifluoromethyl)quinazolin-4-amine

N-[(1R)-1-(4-bromophenyl)propyl]-2-(trifluoromethyl)quinazolin-4-amine (PubChem CID 9205325) has the molecular formula C18H15BrF3N3 and a molecular weight of 410.24 g/mol. Its IUPAC name is N-[(1R)-1-(4-bromophenyl)propyl]-2-(trifluoromethyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-(4-bromophenyl)propyl]-2-(trifluoromethyl)quinazolin-4-amine
PubChem CID9205325
Molecular FormulaC18H15BrF3N3
Molecular Weight410.24 g/mol
Exact Mass409.04
IUPAC NameN-[(1R)-1-(4-bromophenyl)propyl]-2-(trifluoromethyl)quinazolin-4-amine
SMILESCC[C@@H](Nc1nc(C(F)(F)F)nc2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C18H15BrF3N3/c1-2-14(11-7-9-12(19)10-8-11)23-16-13-5-3-4-6-15(13)24-17(25-16)18(20,21)22/h3-10,14H,2H2,1H3,(H,23,24,25)/t14-/m1/s1
InChIKeyGBJQWPSSQHUYCL-CQSZACIVSA-N
XLogP5.97
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.24
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-bromophenyl)propyl]-2-(trifluoromethyl)quinazolin-4-amine?
The IUPAC name of N-[(1R)-1-(4-bromophenyl)propyl]-2-(trifluoromethyl)quinazolin-4-amine (CID 9205325) is N-[(1R)-1-(4-bromophenyl)propyl]-2-(trifluoromethyl)quinazolin-4-amine.
What is the SMILES notation for N-[(1R)-1-(4-bromophenyl)propyl]-2-(trifluoromethyl)quinazolin-4-amine?
The canonical SMILES for N-[(1R)-1-(4-bromophenyl)propyl]-2-(trifluoromethyl)quinazolin-4-amine is CC[C@@H](Nc1nc(C(F)(F)F)nc2ccccc12)c1ccc(Br)cc1.
What is the InChIKey of N-[(1R)-1-(4-bromophenyl)propyl]-2-(trifluoromethyl)quinazolin-4-amine?
The InChIKey is GBJQWPSSQHUYCL-CQSZACIVSA-N. The full InChI is InChI=1S/C18H15BrF3N3/c1-2-14(11-7-9-12(19)10-8-11)23-16-13-5-3-4-6-15(13)24-17(25-16)18(20,21)22/h3-10,14H,2H2,1H3,(H,23,24,25)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-(4-bromophenyl)propyl]-2-(trifluoromethyl)quinazolin-4-amine?
N-[(1R)-1-(4-bromophenyl)propyl]-2-(trifluoromethyl)quinazolin-4-amine has a molecular weight of 410.24 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-bromophenyl)propyl]-2-(trifluoromethyl)quinazolin-4-amine is sourced from PubChem (CID 9205325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).