1-[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-(trifluoromethylsulfanyl)methanamine

C15H15BrF4N4S — CID 142582760

IUPAC1-[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-(trifluoromethylsulfanyl)methanamine
SMILESFc1cc2c(N3CCCC(CNSC(F)(F)F)C3)ncnc2cc1Br
InChIInChI=1S/C15H15BrF4N4S/c16-11-5-13-10(4-12(11)17)14(22-8-21-13)24-3-1-2-9(7-24)6-23-25-15(18,19)20/h4-5,8-9,23H,1-3,6-7H2
InChIKeySBLGQNZNKUWOJI-UHFFFAOYSA-N
MW439.28 g/mol
LogP4.51
Rot. Bonds4

About 1-[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-(trifluoromethylsulfanyl)methanamine

1-[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-(trifluoromethylsulfanyl)methanamine (PubChem CID 142582760) has the molecular formula C15H15BrF4N4S and a molecular weight of 439.28 g/mol. Its IUPAC name is 1-[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-(trifluoromethylsulfanyl)methanamine.

Molecular Properties

Compound Name1-[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-(trifluoromethylsulfanyl)methanamine
PubChem CID142582760
Molecular FormulaC15H15BrF4N4S
Molecular Weight439.28 g/mol
Exact Mass438.01
IUPAC Name1-[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-(trifluoromethylsulfanyl)methanamine
SMILESFc1cc2c(N3CCCC(CNSC(F)(F)F)C3)ncnc2cc1Br
InChIInChI=1S/C15H15BrF4N4S/c16-11-5-13-10(4-12(11)17)14(22-8-21-13)24-3-1-2-9(7-24)6-23-25-15(18,19)20/h4-5,8-9,23H,1-3,6-7H2
InChIKeySBLGQNZNKUWOJI-UHFFFAOYSA-N
XLogP4.51
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.28
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(6-cyano-7-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-2-methylpropane-2-sulfonamide
CID 142582846
4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide
CID 139577516
1-[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]-N-methylsulfanylmethanamine
CID 142582658
4-methyl-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide
CID 142582643
N-[(1-quinazolin-4-ylpiperidin-3-yl)methyl]ethanamine
CID 62593559
1-[[1-(7-chloroquinazolin-4-yl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea
CID 86882662
2-[1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]ethanol
CID 157402306
2-[1-(6-bromoquinazolin-4-yl)piperidin-3-yl]acetamide
CID 133356012
N-[[1-(3,5-difluoro-2-pyridinyl)piperidin-3-yl]methyl]cyclopropanamine
CID 112676486
N-[[1-(3,5-difluoro-2-pyridinyl)piperidin-3-yl]methyl]propan-2-amine
CID 112676134
4-[3-(2-chloroethyl)piperidin-1-yl]quinazoline
CID 63389905
7-chloro-4-[3-(ethoxymethyl)piperidin-1-yl]quinazoline
CID 86949423

Frequently Asked Questions

What is the IUPAC name of 1-[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-(trifluoromethylsulfanyl)methanamine?
The IUPAC name of 1-[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-(trifluoromethylsulfanyl)methanamine (CID 142582760) is 1-[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-(trifluoromethylsulfanyl)methanamine.
What is the SMILES notation for 1-[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-(trifluoromethylsulfanyl)methanamine?
The canonical SMILES for 1-[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-(trifluoromethylsulfanyl)methanamine is Fc1cc2c(N3CCCC(CNSC(F)(F)F)C3)ncnc2cc1Br.
What is the InChIKey of 1-[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-(trifluoromethylsulfanyl)methanamine?
The InChIKey is SBLGQNZNKUWOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF4N4S/c16-11-5-13-10(4-12(11)17)14(22-8-21-13)24-3-1-2-9(7-24)6-23-25-15(18,19)20/h4-5,8-9,23H,1-3,6-7H2.
What are the key properties of 1-[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-(trifluoromethylsulfanyl)methanamine?
1-[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-(trifluoromethylsulfanyl)methanamine has a molecular weight of 439.28 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-(trifluoromethylsulfanyl)methanamine is sourced from PubChem (CID 142582760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).