N-[4-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-amine;hydroiodide

C15H12ClF3IN3 — CID 141150787

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-amine;hydroiodide
SMILESFC(F)(F)c1cc(NC2=NCc3ccccc3N2)ccc1Cl.I
InChIInChI=1S/C15H11ClF3N3.HI/c16-12-6-5-10(7-11(12)15(17,18)19)21-14-20-8-9-3-1-2-4-13(9)22-14;/h1-7H,8H2,(H2,20,21,22);1H
InChIKeyQSMKBIWZBNCODX-UHFFFAOYSA-N
MW453.63 g/mol
LogP5.37
Rot. Bonds1

About N-[4-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-amine;hydroiodide

N-[4-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-amine;hydroiodide (PubChem CID 141150787) has the molecular formula C15H12ClF3IN3 and a molecular weight of 453.63 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-amine;hydroiodide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-amine;hydroiodide
PubChem CID141150787
Molecular FormulaC15H12ClF3IN3
Molecular Weight453.63 g/mol
Exact Mass452.97
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-amine;hydroiodide
SMILESFC(F)(F)c1cc(NC2=NCc3ccccc3N2)ccc1Cl.I
InChIInChI=1S/C15H11ClF3N3.HI/c16-12-6-5-10(7-11(12)15(17,18)19)21-14-20-8-9-3-1-2-4-13(9)22-14;/h1-7H,8H2,(H2,20,21,22);1H
InChIKeyQSMKBIWZBNCODX-UHFFFAOYSA-N
XLogP5.37
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide
CID 26262421
4-chloro-N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-(trifluoromethyl)aniline
CID 143901966
4-N-(2-chlorophenyl)-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19147954
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine
CID 19147492
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 65036237
3-N-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 72714706
N-[4-chloro-3-(trifluoromethyl)phenyl]hydroxylamine;hydrochloride
CID 23155082
1-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-diamine
CID 73295562
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112926975
6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19153044
4-chloro-N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 63423431
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 107153929

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-amine;hydroiodide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-amine;hydroiodide (CID 141150787) is N-[4-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-amine;hydroiodide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-amine;hydroiodide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-amine;hydroiodide is FC(F)(F)c1cc(NC2=NCc3ccccc3N2)ccc1Cl.I.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-amine;hydroiodide?
The InChIKey is QSMKBIWZBNCODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N3.HI/c16-12-6-5-10(7-11(12)15(17,18)19)21-14-20-8-9-3-1-2-4-13(9)22-14;/h1-7H,8H2,(H2,20,21,22);1H.
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-amine;hydroiodide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-amine;hydroiodide has a molecular weight of 453.63 g/mol, XLogP of 5.37, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-amine;hydroiodide is sourced from PubChem (CID 141150787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).