4-chloro-7-(trifluoromethyl)quinazoline;N-(4-phenylmethoxyphenyl)-7-(trifluoromethyl)quinazolin-4-amine;hydrochloride

C31H21Cl2F6N5O — CID 160518388

IUPAC4-chloro-7-(trifluoromethyl)quinazoline;N-(4-phenylmethoxyphenyl)-7-(trifluoromethyl)quinazolin-4-amine;hydrochloride
SMILESCl.FC(F)(F)c1ccc2c(Cl)ncnc2c1.FC(F)(F)c1ccc2c(Nc3ccc(OCc4ccccc4)cc3)ncnc2c1
InChIInChI=1S/C22H16F3N3O.C9H4ClF3N2.ClH/c23-22(24,25)16-6-11-19-20(12-16)26-14-27-21(19)28-17-7-9-18(10-8-17)29-13-15-4-2-1-3-5-15;10-8-6-2-1-5(9(11,12)13)3-7(6)14-4-15-8;/h1-12,14H,13H2,(H,26,27,28);1-4H;1H
InChIKeyQTYMRTQQRFXSOW-UHFFFAOYSA-N
MW664.44 g/mol
LogP9.69
Rot. Bonds5

About 4-chloro-7-(trifluoromethyl)quinazoline;N-(4-phenylmethoxyphenyl)-7-(trifluoromethyl)quinazolin-4-amine;hydrochloride

4-chloro-7-(trifluoromethyl)quinazoline;N-(4-phenylmethoxyphenyl)-7-(trifluoromethyl)quinazolin-4-amine;hydrochloride (PubChem CID 160518388) has the molecular formula C31H21Cl2F6N5O and a molecular weight of 664.44 g/mol. Its IUPAC name is 4-chloro-7-(trifluoromethyl)quinazoline;N-(4-phenylmethoxyphenyl)-7-(trifluoromethyl)quinazolin-4-amine;hydrochloride.

Molecular Properties

Compound Name4-chloro-7-(trifluoromethyl)quinazoline;N-(4-phenylmethoxyphenyl)-7-(trifluoromethyl)quinazolin-4-amine;hydrochloride
PubChem CID160518388
Molecular FormulaC31H21Cl2F6N5O
Molecular Weight664.44 g/mol
Exact Mass663.10
IUPAC Name4-chloro-7-(trifluoromethyl)quinazoline;N-(4-phenylmethoxyphenyl)-7-(trifluoromethyl)quinazolin-4-amine;hydrochloride
SMILESCl.FC(F)(F)c1ccc2c(Cl)ncnc2c1.FC(F)(F)c1ccc2c(Nc3ccc(OCc4ccccc4)cc3)ncnc2c1
InChIInChI=1S/C22H16F3N3O.C9H4ClF3N2.ClH/c23-22(24,25)16-6-11-19-20(12-16)26-14-27-21(19)28-17-7-9-18(10-8-17)29-13-15-4-2-1-3-5-15;10-8-6-2-1-5(9(11,12)13)3-7(6)14-4-15-8;/h1-12,14H,13H2,(H,26,27,28);1-4H;1H
InChIKeyQTYMRTQQRFXSOW-UHFFFAOYSA-N
XLogP9.69
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.44
LogP ≤ 59.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-phenylmethoxyanilino)quinazolin-7-ol
CID 135984119
N-(4-phenylmethoxyphenyl)-6-(2,2,2-trifluoroethoxy)quinazolin-4-amine
CID 56981677
6,7-dimethoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 67698355
[4-(4-phenylmethoxyanilino)quinazolin-7-yl] acetate
CID 54081990
6-fluoro-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 54550318
N-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)aniline
CID 23393373
4-[4-[(4-fluorophenyl)methoxy]anilino]quinazolin-7-ol
CID 155525820
6-methylsulfanyl-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 57260574
7-methyl-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]quinazolin-4-amine
CID 155924465
2-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enoic acid
CID 18535943
6,7-dimethoxy-N-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride
CID 44523346
7-(3-morpholin-4-ylpropoxy)-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 54490718

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-(trifluoromethyl)quinazoline;N-(4-phenylmethoxyphenyl)-7-(trifluoromethyl)quinazolin-4-amine;hydrochloride?
The IUPAC name of 4-chloro-7-(trifluoromethyl)quinazoline;N-(4-phenylmethoxyphenyl)-7-(trifluoromethyl)quinazolin-4-amine;hydrochloride (CID 160518388) is 4-chloro-7-(trifluoromethyl)quinazoline;N-(4-phenylmethoxyphenyl)-7-(trifluoromethyl)quinazolin-4-amine;hydrochloride.
What is the SMILES notation for 4-chloro-7-(trifluoromethyl)quinazoline;N-(4-phenylmethoxyphenyl)-7-(trifluoromethyl)quinazolin-4-amine;hydrochloride?
The canonical SMILES for 4-chloro-7-(trifluoromethyl)quinazoline;N-(4-phenylmethoxyphenyl)-7-(trifluoromethyl)quinazolin-4-amine;hydrochloride is Cl.FC(F)(F)c1ccc2c(Cl)ncnc2c1.FC(F)(F)c1ccc2c(Nc3ccc(OCc4ccccc4)cc3)ncnc2c1.
What is the InChIKey of 4-chloro-7-(trifluoromethyl)quinazoline;N-(4-phenylmethoxyphenyl)-7-(trifluoromethyl)quinazolin-4-amine;hydrochloride?
The InChIKey is QTYMRTQQRFXSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O.C9H4ClF3N2.ClH/c23-22(24,25)16-6-11-19-20(12-16)26-14-27-21(19)28-17-7-9-18(10-8-17)29-13-15-4-2-1-3-5-15;10-8-6-2-1-5(9(11,12)13)3-7(6)14-4-15-8;/h1-12,14H,13H2,(H,26,27,28);1-4H;1H.
What are the key properties of 4-chloro-7-(trifluoromethyl)quinazoline;N-(4-phenylmethoxyphenyl)-7-(trifluoromethyl)quinazolin-4-amine;hydrochloride?
4-chloro-7-(trifluoromethyl)quinazoline;N-(4-phenylmethoxyphenyl)-7-(trifluoromethyl)quinazolin-4-amine;hydrochloride has a molecular weight of 664.44 g/mol, XLogP of 9.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-(trifluoromethyl)quinazoline;N-(4-phenylmethoxyphenyl)-7-(trifluoromethyl)quinazolin-4-amine;hydrochloride is sourced from PubChem (CID 160518388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).