N-[(4-bromo-2-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)aniline

C16H12BrFN2S — CID 60694314

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)aniline
SMILESFc1cc(Br)ccc1CNc1ccc(-c2nccs2)cc1
InChIInChI=1S/C16H12BrFN2S/c17-13-4-1-12(15(18)9-13)10-20-14-5-2-11(3-6-14)16-19-7-8-21-16/h1-9,20H,10H2
InChIKeyCBTDIHIJEZPBNR-UHFFFAOYSA-N
MW363.26 g/mol
LogP5.32
Rot. Bonds4

About N-[(4-bromo-2-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)aniline

N-[(4-bromo-2-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)aniline (PubChem CID 60694314) has the molecular formula C16H12BrFN2S and a molecular weight of 363.26 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)aniline.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)aniline
PubChem CID60694314
Molecular FormulaC16H12BrFN2S
Molecular Weight363.26 g/mol
Exact Mass361.99
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)aniline
SMILESFc1cc(Br)ccc1CNc1ccc(-c2nccs2)cc1
InChIInChI=1S/C16H12BrFN2S/c17-13-4-1-12(15(18)9-13)10-20-14-5-2-11(3-6-14)16-19-7-8-21-16/h1-9,20H,10H2
InChIKeyCBTDIHIJEZPBNR-UHFFFAOYSA-N
XLogP5.32
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.26
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)aniline?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)aniline (CID 60694314) is N-[(4-bromo-2-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)aniline.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)aniline?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)aniline is Fc1cc(Br)ccc1CNc1ccc(-c2nccs2)cc1.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)aniline?
The InChIKey is CBTDIHIJEZPBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2S/c17-13-4-1-12(15(18)9-13)10-20-14-5-2-11(3-6-14)16-19-7-8-21-16/h1-9,20H,10H2.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)aniline?
N-[(4-bromo-2-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)aniline has a molecular weight of 363.26 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)aniline is sourced from PubChem (CID 60694314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).