[4-[2-(3-bromo-4-fluorophenyl)-1,3-thiazol-4-yl]phenyl]methanamine

C16H12BrFN2S — CID 82788931

IUPAC[4-[2-(3-bromo-4-fluorophenyl)-1,3-thiazol-4-yl]phenyl]methanamine
SMILESNCc1ccc(-c2csc(-c3ccc(F)c(Br)c3)n2)cc1
InChIInChI=1S/C16H12BrFN2S/c17-13-7-12(5-6-14(13)18)16-20-15(9-21-16)11-3-1-10(8-19)2-4-11/h1-7,9H,8,19H2
InChIKeySRYIGICVMRHLFT-UHFFFAOYSA-N
MW363.26 g/mol
LogP4.84
Rot. Bonds3

About [4-[2-(3-bromo-4-fluorophenyl)-1,3-thiazol-4-yl]phenyl]methanamine

[4-[2-(3-bromo-4-fluorophenyl)-1,3-thiazol-4-yl]phenyl]methanamine (PubChem CID 82788931) has the molecular formula C16H12BrFN2S and a molecular weight of 363.26 g/mol. Its IUPAC name is [4-[2-(3-bromo-4-fluorophenyl)-1,3-thiazol-4-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[2-(3-bromo-4-fluorophenyl)-1,3-thiazol-4-yl]phenyl]methanamine
PubChem CID82788931
Molecular FormulaC16H12BrFN2S
Molecular Weight363.26 g/mol
Exact Mass361.99
IUPAC Name[4-[2-(3-bromo-4-fluorophenyl)-1,3-thiazol-4-yl]phenyl]methanamine
SMILESNCc1ccc(-c2csc(-c3ccc(F)c(Br)c3)n2)cc1
InChIInChI=1S/C16H12BrFN2S/c17-13-7-12(5-6-14(13)18)16-20-15(9-21-16)11-3-1-10(8-19)2-4-11/h1-7,9H,8,19H2
InChIKeySRYIGICVMRHLFT-UHFFFAOYSA-N
XLogP4.84
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-bromo-4-fluorophenyl)-1,3-thiazol-4-yl]phenyl]methanamine?
The IUPAC name of [4-[2-(3-bromo-4-fluorophenyl)-1,3-thiazol-4-yl]phenyl]methanamine (CID 82788931) is [4-[2-(3-bromo-4-fluorophenyl)-1,3-thiazol-4-yl]phenyl]methanamine.
What is the SMILES notation for [4-[2-(3-bromo-4-fluorophenyl)-1,3-thiazol-4-yl]phenyl]methanamine?
The canonical SMILES for [4-[2-(3-bromo-4-fluorophenyl)-1,3-thiazol-4-yl]phenyl]methanamine is NCc1ccc(-c2csc(-c3ccc(F)c(Br)c3)n2)cc1.
What is the InChIKey of [4-[2-(3-bromo-4-fluorophenyl)-1,3-thiazol-4-yl]phenyl]methanamine?
The InChIKey is SRYIGICVMRHLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2S/c17-13-7-12(5-6-14(13)18)16-20-15(9-21-16)11-3-1-10(8-19)2-4-11/h1-7,9H,8,19H2.
What are the key properties of [4-[2-(3-bromo-4-fluorophenyl)-1,3-thiazol-4-yl]phenyl]methanamine?
[4-[2-(3-bromo-4-fluorophenyl)-1,3-thiazol-4-yl]phenyl]methanamine has a molecular weight of 363.26 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-bromo-4-fluorophenyl)-1,3-thiazol-4-yl]phenyl]methanamine is sourced from PubChem (CID 82788931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).