3-(3-chloro-4-fluoroanilino)butanenitrile

C10H10ClFN2 — CID 78956352

IUPAC3-(3-chloro-4-fluoroanilino)butanenitrile
SMILESCC(CC#N)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C10H10ClFN2/c1-7(4-5-13)14-8-2-3-10(12)9(11)6-8/h2-3,6-7,14H,4H2,1H3
InChIKeyNFHLEVVSZWVDHN-UHFFFAOYSA-N
MW212.66 g/mol
LogP3.19
Rot. Bonds3

About 3-(3-chloro-4-fluoroanilino)butanenitrile

3-(3-chloro-4-fluoroanilino)butanenitrile (PubChem CID 78956352) has the molecular formula C10H10ClFN2 and a molecular weight of 212.66 g/mol. Its IUPAC name is 3-(3-chloro-4-fluoroanilino)butanenitrile.

Molecular Properties

Compound Name3-(3-chloro-4-fluoroanilino)butanenitrile
PubChem CID78956352
Molecular FormulaC10H10ClFN2
Molecular Weight212.66 g/mol
Exact Mass212.05
IUPAC Name3-(3-chloro-4-fluoroanilino)butanenitrile
SMILESCC(CC#N)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C10H10ClFN2/c1-7(4-5-13)14-8-2-3-10(12)9(11)6-8/h2-3,6-7,14H,4H2,1H3
InChIKeyNFHLEVVSZWVDHN-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chloro-3-fluoroanilino)butanenitrile
CID 61467128
3-(3-chloro-4-methylanilino)butanenitrile
CID 60913639
3-chloro-4-fluoro-N-(4-methylpentan-2-yl)aniline
CID 43119238
3-(3-chloro-4-fluorophenyl)butanenitrile
CID 83637580
3-(3,5-difluoroanilino)butanenitrile
CID 60913129
3-chloro-4-fluoro-N-octan-2-ylaniline
CID 43130117
3-(3-chloro-4-fluoroanilino)butanethioamide
CID 82086360
N-(3-chloro-4-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 54809625
3-[(5-chloro-2-fluorophenyl)methylamino]butanenitrile
CID 104586886
3-(3-chloro-4-fluorophenyl)-3-(dimethylamino)propanenitrile
CID 116909949
3-chloro-N-[1-(4-chlorophenyl)propyl]-4-fluoroaniline
CID 43119213
3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile
CID 43207707

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluoroanilino)butanenitrile?
The IUPAC name of 3-(3-chloro-4-fluoroanilino)butanenitrile (CID 78956352) is 3-(3-chloro-4-fluoroanilino)butanenitrile.
What is the SMILES notation for 3-(3-chloro-4-fluoroanilino)butanenitrile?
The canonical SMILES for 3-(3-chloro-4-fluoroanilino)butanenitrile is CC(CC#N)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluoroanilino)butanenitrile?
The InChIKey is NFHLEVVSZWVDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN2/c1-7(4-5-13)14-8-2-3-10(12)9(11)6-8/h2-3,6-7,14H,4H2,1H3.
What are the key properties of 3-(3-chloro-4-fluoroanilino)butanenitrile?
3-(3-chloro-4-fluoroanilino)butanenitrile has a molecular weight of 212.66 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluoroanilino)butanenitrile is sourced from PubChem (CID 78956352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).