5-fluoro-2-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzonitrile

C14H14FN3S — CID 71925815

IUPAC5-fluoro-2-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzonitrile
SMILESCC(C)(NCc1ccc(F)cc1C#N)c1nccs1
InChIInChI=1S/C14H14FN3S/c1-14(2,13-17-5-6-19-13)18-9-10-3-4-12(15)7-11(10)8-16/h3-7,18H,9H2,1-2H3
InChIKeyDQLMCBKOBGVQHX-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.18
Rot. Bonds4

About 5-fluoro-2-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzonitrile

5-fluoro-2-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzonitrile (PubChem CID 71925815) has the molecular formula C14H14FN3S and a molecular weight of 275.35 g/mol. Its IUPAC name is 5-fluoro-2-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzonitrile
PubChem CID71925815
Molecular FormulaC14H14FN3S
Molecular Weight275.35 g/mol
Exact Mass275.09
IUPAC Name5-fluoro-2-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzonitrile
SMILESCC(C)(NCc1ccc(F)cc1C#N)c1nccs1
InChIInChI=1S/C14H14FN3S/c1-14(2,13-17-5-6-19-13)18-9-10-3-4-12(15)7-11(10)8-16/h3-7,18H,9H2,1-2H3
InChIKeyDQLMCBKOBGVQHX-UHFFFAOYSA-N
XLogP3.18
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chloro-2-fluorophenyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 103845068
5-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]thiophene-2-carbonitrile
CID 103729235
4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzene-1,2,3-triol
CID 103953465
5-fluoro-2-(1,3-thiazol-2-ylmethylamino)benzonitrile
CID 63674295
2-fluoro-4-[2-(1,3-thiazol-2-yl)propan-2-ylamino]benzonitrile
CID 114130592
N-[(2-methylphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 113237093
N-[(5-fluoro-3-pyridinyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 113471750
1-methyl-4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]pyrrole-2-carbonitrile
CID 103527307
N-[(4-methyl-3-pyridinyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 103828799
1-(4-fluoro-2-methylphenyl)-2-[2-(1,3-thiazol-2-yl)propan-2-ylamino]ethanol
CID 111565157
4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]aniline
CID 114132033
(2-cyano-4-fluorophenyl)methylcarbamic acid
CID 67439404

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzonitrile?
The IUPAC name of 5-fluoro-2-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzonitrile (CID 71925815) is 5-fluoro-2-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzonitrile is CC(C)(NCc1ccc(F)cc1C#N)c1nccs1.
What is the InChIKey of 5-fluoro-2-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzonitrile?
The InChIKey is DQLMCBKOBGVQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3S/c1-14(2,13-17-5-6-19-13)18-9-10-3-4-12(15)7-11(10)8-16/h3-7,18H,9H2,1-2H3.
What are the key properties of 5-fluoro-2-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzonitrile?
5-fluoro-2-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzonitrile has a molecular weight of 275.35 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzonitrile is sourced from PubChem (CID 71925815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).