3-chloro-5-fluoro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline

C16H12ClFN2S — CID 107364381

IUPAC3-chloro-5-fluoro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline
SMILESFc1cc(Cl)cc(NCc2nc(-c3ccccc3)cs2)c1
InChIInChI=1S/C16H12ClFN2S/c17-12-6-13(18)8-14(7-12)19-9-16-20-15(10-21-16)11-4-2-1-3-5-11/h1-8,10,19H,9H2
InChIKeyVFCKEMXHQZXPTJ-UHFFFAOYSA-N
MW318.80 g/mol
LogP5.21
Rot. Bonds4

About 3-chloro-5-fluoro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline

3-chloro-5-fluoro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline (PubChem CID 107364381) has the molecular formula C16H12ClFN2S and a molecular weight of 318.80 g/mol. Its IUPAC name is 3-chloro-5-fluoro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-5-fluoro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline
PubChem CID107364381
Molecular FormulaC16H12ClFN2S
Molecular Weight318.80 g/mol
Exact Mass318.04
IUPAC Name3-chloro-5-fluoro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline
SMILESFc1cc(Cl)cc(NCc2nc(-c3ccccc3)cs2)c1
InChIInChI=1S/C16H12ClFN2S/c17-12-6-13(18)8-14(7-12)19-9-16-20-15(10-21-16)11-4-2-1-3-5-11/h1-8,10,19H,9H2
InChIKeyVFCKEMXHQZXPTJ-UHFFFAOYSA-N
XLogP5.21
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.80
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[(4-phenyl-1,3-thiazol-2-yl)methylamino]phenyl]methanol
CID 62900357
2-[(4-fluorophenyl)methyl]-4-phenyl-1,3-thiazole
CID 47173323
N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,3-thiazol-2-amine
CID 113224729
2,2,3,3-tetramethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclopropan-1-amine
CID 79359346
3-chloro-5-fluoro-N-[(4-fluorophenyl)methyl]aniline
CID 103773172
3-chloro-5-fluoro-N-(naphthalen-1-ylmethyl)aniline
CID 107364306
2-ethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline
CID 62899206
N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 62542554
N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 62544339
N-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 62543018
1-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-N-methylmethanamine
CID 62543515
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methylamino]propan-2-ol
CID 63932074

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline?
The IUPAC name of 3-chloro-5-fluoro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline (CID 107364381) is 3-chloro-5-fluoro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-5-fluoro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline?
The canonical SMILES for 3-chloro-5-fluoro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline is Fc1cc(Cl)cc(NCc2nc(-c3ccccc3)cs2)c1.
What is the InChIKey of 3-chloro-5-fluoro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline?
The InChIKey is VFCKEMXHQZXPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2S/c17-12-6-13(18)8-14(7-12)19-9-16-20-15(10-21-16)11-4-2-1-3-5-11/h1-8,10,19H,9H2.
What are the key properties of 3-chloro-5-fluoro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline?
3-chloro-5-fluoro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline has a molecular weight of 318.80 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline is sourced from PubChem (CID 107364381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).