3-(4-chloro-3-fluoroanilino)-2-methylpropanenitrile

C10H10ClFN2 — CID 61466785

IUPAC3-(4-chloro-3-fluoroanilino)-2-methylpropanenitrile
SMILESCC(C#N)CNc1ccc(Cl)c(F)c1
InChIInChI=1S/C10H10ClFN2/c1-7(5-13)6-14-8-2-3-9(11)10(12)4-8/h2-4,7,14H,6H2,1H3
InChIKeySPFWYFDJALWCEK-UHFFFAOYSA-N
MW212.66 g/mol
LogP3.05
Rot. Bonds3

About 3-(4-chloro-3-fluoroanilino)-2-methylpropanenitrile

3-(4-chloro-3-fluoroanilino)-2-methylpropanenitrile (PubChem CID 61466785) has the molecular formula C10H10ClFN2 and a molecular weight of 212.66 g/mol. Its IUPAC name is 3-(4-chloro-3-fluoroanilino)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(4-chloro-3-fluoroanilino)-2-methylpropanenitrile
PubChem CID61466785
Molecular FormulaC10H10ClFN2
Molecular Weight212.66 g/mol
Exact Mass212.05
IUPAC Name3-(4-chloro-3-fluoroanilino)-2-methylpropanenitrile
SMILESCC(C#N)CNc1ccc(Cl)c(F)c1
InChIInChI=1S/C10H10ClFN2/c1-7(5-13)6-14-8-2-3-9(11)10(12)4-8/h2-4,7,14H,6H2,1H3
InChIKeySPFWYFDJALWCEK-UHFFFAOYSA-N
XLogP3.05
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.66
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromo-3-fluoroanilino)-2-methylpropanenitrile
CID 65437513
N'-(4-chloro-3-fluorophenyl)-2-methylpropane-1,3-diamine
CID 130604425
3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylpropanenitrile
CID 61228431
4-chloro-N-(2-cyanopropyl)-3-fluorobenzamide
CID 103876454
3-(4-chloro-3-fluoroanilino)butanenitrile
CID 61467128
3-(2,5-difluoroanilino)-2-methylpropanenitrile
CID 43367507
4-chloro-3-fluoro-N-(2-fluoroethyl)aniline
CID 80695979
3-(4-ethoxyanilino)-2-methylpropanenitrile
CID 43245379
2-chloro-5-(2-methylpropylamino)benzonitrile
CID 43686844
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanenitrile
CID 43245373
2-methyl-3-(4-propylanilino)propanenitrile
CID 43243989
N-[4-(2-cyanopropylamino)phenyl]acetamide
CID 43245372

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluoroanilino)-2-methylpropanenitrile?
The IUPAC name of 3-(4-chloro-3-fluoroanilino)-2-methylpropanenitrile (CID 61466785) is 3-(4-chloro-3-fluoroanilino)-2-methylpropanenitrile.
What is the SMILES notation for 3-(4-chloro-3-fluoroanilino)-2-methylpropanenitrile?
The canonical SMILES for 3-(4-chloro-3-fluoroanilino)-2-methylpropanenitrile is CC(C#N)CNc1ccc(Cl)c(F)c1.
What is the InChIKey of 3-(4-chloro-3-fluoroanilino)-2-methylpropanenitrile?
The InChIKey is SPFWYFDJALWCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN2/c1-7(5-13)6-14-8-2-3-9(11)10(12)4-8/h2-4,7,14H,6H2,1H3.
What are the key properties of 3-(4-chloro-3-fluoroanilino)-2-methylpropanenitrile?
3-(4-chloro-3-fluoroanilino)-2-methylpropanenitrile has a molecular weight of 212.66 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluoroanilino)-2-methylpropanenitrile is sourced from PubChem (CID 61466785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).