2-chloro-4,6-difluoro-N-(1-phenylpropyl)aniline

C15H14ClF2N — CID 83082045

IUPAC2-chloro-4,6-difluoro-N-(1-phenylpropyl)aniline
SMILESCCC(Nc1c(F)cc(F)cc1Cl)c1ccccc1
InChIInChI=1S/C15H14ClF2N/c1-2-14(10-6-4-3-5-7-10)19-15-12(16)8-11(17)9-13(15)18/h3-9,14,19H,2H2,1H3
InChIKeyZSMKIIQGSMKOGE-UHFFFAOYSA-N
MW281.73 g/mol
LogP5.18
Rot. Bonds4

About 2-chloro-4,6-difluoro-N-(1-phenylpropyl)aniline

2-chloro-4,6-difluoro-N-(1-phenylpropyl)aniline (PubChem CID 83082045) has the molecular formula C15H14ClF2N and a molecular weight of 281.73 g/mol. Its IUPAC name is 2-chloro-4,6-difluoro-N-(1-phenylpropyl)aniline.

Molecular Properties

Compound Name2-chloro-4,6-difluoro-N-(1-phenylpropyl)aniline
PubChem CID83082045
Molecular FormulaC15H14ClF2N
Molecular Weight281.73 g/mol
Exact Mass281.08
IUPAC Name2-chloro-4,6-difluoro-N-(1-phenylpropyl)aniline
SMILESCCC(Nc1c(F)cc(F)cc1Cl)c1ccccc1
InChIInChI=1S/C15H14ClF2N/c1-2-14(10-6-4-3-5-7-10)19-15-12(16)8-11(17)9-13(15)18/h3-9,14,19H,2H2,1H3
InChIKeyZSMKIIQGSMKOGE-UHFFFAOYSA-N
XLogP5.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.73
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-difluoro-N-(1-phenylpropyl)aniline?
The IUPAC name of 2-chloro-4,6-difluoro-N-(1-phenylpropyl)aniline (CID 83082045) is 2-chloro-4,6-difluoro-N-(1-phenylpropyl)aniline.
What is the SMILES notation for 2-chloro-4,6-difluoro-N-(1-phenylpropyl)aniline?
The canonical SMILES for 2-chloro-4,6-difluoro-N-(1-phenylpropyl)aniline is CCC(Nc1c(F)cc(F)cc1Cl)c1ccccc1.
What is the InChIKey of 2-chloro-4,6-difluoro-N-(1-phenylpropyl)aniline?
The InChIKey is ZSMKIIQGSMKOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF2N/c1-2-14(10-6-4-3-5-7-10)19-15-12(16)8-11(17)9-13(15)18/h3-9,14,19H,2H2,1H3.
What are the key properties of 2-chloro-4,6-difluoro-N-(1-phenylpropyl)aniline?
2-chloro-4,6-difluoro-N-(1-phenylpropyl)aniline has a molecular weight of 281.73 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-difluoro-N-(1-phenylpropyl)aniline is sourced from PubChem (CID 83082045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).