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

C16H13FN2S — CID 79817296

IUPAC2-fluoro-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline
SMILESNc1ccc(Cc2nc(-c3ccccc3)cs2)cc1F
InChIInChI=1S/C16H13FN2S/c17-13-8-11(6-7-14(13)18)9-16-19-15(10-20-16)12-4-2-1-3-5-12/h1-8,10H,9,18H2
InChIKeyWVBUONKASLSZCN-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.12
Rot. Bonds3

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

2-fluoro-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline (PubChem CID 79817296) has the molecular formula C16H13FN2S and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-fluoro-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline
PubChem CID79817296
Molecular FormulaC16H13FN2S
Molecular Weight284.36 g/mol
Exact Mass284.08
IUPAC Name2-fluoro-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline
SMILESNc1ccc(Cc2nc(-c3ccccc3)cs2)cc1F
InChIInChI=1S/C16H13FN2S/c17-13-8-11(6-7-14(13)18)9-16-19-15(10-20-16)12-4-2-1-3-5-12/h1-8,10H,9,18H2
InChIKeyWVBUONKASLSZCN-UHFFFAOYSA-N
XLogP4.12
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline
CID 79817066
2-[(4-fluorophenyl)methyl]-4-phenyl-1,3-thiazole
CID 47173323
[4-(2-benzyl-1,3-thiazol-4-yl)phenyl]methanamine
CID 63152013
4-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzaldehyde
CID 79817502
[3-(2-benzyl-1,3-thiazol-4-yl)phenyl]methanamine
CID 63152526
3-fluoro-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]phenol
CID 83130460
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-phenyl-1,3-thiazole
CID 16566864
3-(2-benzyl-1,3-thiazol-4-yl)phenol
CID 22054946
5-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]furan-2-carboxylic acid
CID 82154935
3-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 62331130
2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 61270125
4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 82154926

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline?
The IUPAC name of 2-fluoro-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline (CID 79817296) is 2-fluoro-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline.
What is the SMILES notation for 2-fluoro-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline?
The canonical SMILES for 2-fluoro-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline is Nc1ccc(Cc2nc(-c3ccccc3)cs2)cc1F.
What is the InChIKey of 2-fluoro-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline?
The InChIKey is WVBUONKASLSZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2S/c17-13-8-11(6-7-14(13)18)9-16-19-15(10-20-16)12-4-2-1-3-5-12/h1-8,10H,9,18H2.
What are the key properties of 2-fluoro-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline?
2-fluoro-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline has a molecular weight of 284.36 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline is sourced from PubChem (CID 79817296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).