3-[2-(chloromethyl)-4-fluoro-N-propan-2-ylanilino]propanenitrile

C13H16ClFN2 — CID 54996285

IUPAC3-[2-(chloromethyl)-4-fluoro-N-propan-2-ylanilino]propanenitrile
SMILESCC(C)N(CCC#N)c1ccc(F)cc1CCl
InChIInChI=1S/C13H16ClFN2/c1-10(2)17(7-3-6-16)13-5-4-12(15)8-11(13)9-14/h4-5,8,10H,3,7,9H2,1-2H3
InChIKeyJXXJKCSRDRAYAB-UHFFFAOYSA-N
MW254.74 g/mol
LogP3.69
Rot. Bonds5

About 3-[2-(chloromethyl)-4-fluoro-N-propan-2-ylanilino]propanenitrile

3-[2-(chloromethyl)-4-fluoro-N-propan-2-ylanilino]propanenitrile (PubChem CID 54996285) has the molecular formula C13H16ClFN2 and a molecular weight of 254.74 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-4-fluoro-N-propan-2-ylanilino]propanenitrile.

Molecular Properties

Compound Name3-[2-(chloromethyl)-4-fluoro-N-propan-2-ylanilino]propanenitrile
PubChem CID54996285
Molecular FormulaC13H16ClFN2
Molecular Weight254.74 g/mol
Exact Mass254.10
IUPAC Name3-[2-(chloromethyl)-4-fluoro-N-propan-2-ylanilino]propanenitrile
SMILESCC(C)N(CCC#N)c1ccc(F)cc1CCl
InChIInChI=1S/C13H16ClFN2/c1-10(2)17(7-3-6-16)13-5-4-12(15)8-11(13)9-14/h4-5,8,10H,3,7,9H2,1-2H3
InChIKeyJXXJKCSRDRAYAB-UHFFFAOYSA-N
XLogP3.69
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(chloromethyl)-N-cyclopropyl-4-fluoroanilino]propanenitrile
CID 54997790
3-[4-(chloromethyl)-2,6-difluoro-N-propan-2-ylanilino]propanenitrile
CID 63077767
3-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-propan-2-ylanilino]propanenitrile
CID 63372555
4-fluoro-2-(methylaminomethyl)-N-propan-2-yl-N-propylaniline
CID 43313954
2-(chloromethyl)-4-fluoro-N-(2-methylpropyl)-N-pentan-3-ylaniline
CID 79483553
3-[4-(bromomethyl)-2-chloro-N-propan-2-ylanilino]propanenitrile
CID 107081860
3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]propanenitrile
CID 54996547
2-(2-aminopropyl)-4-fluoro-N-propan-2-yl-N-propylaniline
CID 63785632
2-(chloromethyl)-4-fluoro-N-methyl-N-propylaniline
CID 43313548
5-[2-(chloromethyl)-4-fluorophenoxy]pentanenitrile
CID 107698739
2-(ethylaminomethyl)-4-fluoro-N-propan-2-yl-N-propylaniline
CID 43313953
3-(4-amino-5-chloro-2-methyl-N-propan-2-ylanilino)propanenitrile
CID 115554767

Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)-4-fluoro-N-propan-2-ylanilino]propanenitrile?
The IUPAC name of 3-[2-(chloromethyl)-4-fluoro-N-propan-2-ylanilino]propanenitrile (CID 54996285) is 3-[2-(chloromethyl)-4-fluoro-N-propan-2-ylanilino]propanenitrile.
What is the SMILES notation for 3-[2-(chloromethyl)-4-fluoro-N-propan-2-ylanilino]propanenitrile?
The canonical SMILES for 3-[2-(chloromethyl)-4-fluoro-N-propan-2-ylanilino]propanenitrile is CC(C)N(CCC#N)c1ccc(F)cc1CCl.
What is the InChIKey of 3-[2-(chloromethyl)-4-fluoro-N-propan-2-ylanilino]propanenitrile?
The InChIKey is JXXJKCSRDRAYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2/c1-10(2)17(7-3-6-16)13-5-4-12(15)8-11(13)9-14/h4-5,8,10H,3,7,9H2,1-2H3.
What are the key properties of 3-[2-(chloromethyl)-4-fluoro-N-propan-2-ylanilino]propanenitrile?
3-[2-(chloromethyl)-4-fluoro-N-propan-2-ylanilino]propanenitrile has a molecular weight of 254.74 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)-4-fluoro-N-propan-2-ylanilino]propanenitrile is sourced from PubChem (CID 54996285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).