3-[4-(chloromethyl)-2,6-difluoro-N-propan-2-ylanilino]propanenitrile

C13H15ClF2N2 — CID 63077767

IUPAC3-[4-(chloromethyl)-2,6-difluoro-N-propan-2-ylanilino]propanenitrile
SMILESCC(C)N(CCC#N)c1c(F)cc(CCl)cc1F
InChIInChI=1S/C13H15ClF2N2/c1-9(2)18(5-3-4-17)13-11(15)6-10(8-14)7-12(13)16/h6-7,9H,3,5,8H2,1-2H3
InChIKeyIMEWCIZULPWDNO-UHFFFAOYSA-N
MW272.73 g/mol
LogP3.83
Rot. Bonds5

About 3-[4-(chloromethyl)-2,6-difluoro-N-propan-2-ylanilino]propanenitrile

3-[4-(chloromethyl)-2,6-difluoro-N-propan-2-ylanilino]propanenitrile (PubChem CID 63077767) has the molecular formula C13H15ClF2N2 and a molecular weight of 272.73 g/mol. Its IUPAC name is 3-[4-(chloromethyl)-2,6-difluoro-N-propan-2-ylanilino]propanenitrile.

Molecular Properties

Compound Name3-[4-(chloromethyl)-2,6-difluoro-N-propan-2-ylanilino]propanenitrile
PubChem CID63077767
Molecular FormulaC13H15ClF2N2
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name3-[4-(chloromethyl)-2,6-difluoro-N-propan-2-ylanilino]propanenitrile
SMILESCC(C)N(CCC#N)c1c(F)cc(CCl)cc1F
InChIInChI=1S/C13H15ClF2N2/c1-9(2)18(5-3-4-17)13-11(15)6-10(8-14)7-12(13)16/h6-7,9H,3,5,8H2,1-2H3
InChIKeyIMEWCIZULPWDNO-UHFFFAOYSA-N
XLogP3.83
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(chloromethyl)-2,6-difluoro-N-propan-2-ylanilino]propanenitrile?
The IUPAC name of 3-[4-(chloromethyl)-2,6-difluoro-N-propan-2-ylanilino]propanenitrile (CID 63077767) is 3-[4-(chloromethyl)-2,6-difluoro-N-propan-2-ylanilino]propanenitrile.
What is the SMILES notation for 3-[4-(chloromethyl)-2,6-difluoro-N-propan-2-ylanilino]propanenitrile?
The canonical SMILES for 3-[4-(chloromethyl)-2,6-difluoro-N-propan-2-ylanilino]propanenitrile is CC(C)N(CCC#N)c1c(F)cc(CCl)cc1F.
What is the InChIKey of 3-[4-(chloromethyl)-2,6-difluoro-N-propan-2-ylanilino]propanenitrile?
The InChIKey is IMEWCIZULPWDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF2N2/c1-9(2)18(5-3-4-17)13-11(15)6-10(8-14)7-12(13)16/h6-7,9H,3,5,8H2,1-2H3.
What are the key properties of 3-[4-(chloromethyl)-2,6-difluoro-N-propan-2-ylanilino]propanenitrile?
3-[4-(chloromethyl)-2,6-difluoro-N-propan-2-ylanilino]propanenitrile has a molecular weight of 272.73 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)-2,6-difluoro-N-propan-2-ylanilino]propanenitrile is sourced from PubChem (CID 63077767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).