3-chloro-4-fluoro-N-propan-2-ylaniline

C9H11ClFN — CID 13423544

IUPAC3-chloro-4-fluoro-N-propan-2-ylaniline
SMILESCC(C)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C9H11ClFN/c1-6(2)12-7-3-4-9(11)8(10)5-7/h3-6,12H,1-2H3
InChIKeyZSBSKYVOLBOTAU-UHFFFAOYSA-N
MW187.65 g/mol
LogP3.30
Rot. Bonds2

About 3-chloro-4-fluoro-N-propan-2-ylaniline

3-chloro-4-fluoro-N-propan-2-ylaniline (PubChem CID 13423544) has the molecular formula C9H11ClFN and a molecular weight of 187.65 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-propan-2-ylaniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-propan-2-ylaniline
PubChem CID13423544
Molecular FormulaC9H11ClFN
Molecular Weight187.65 g/mol
Exact Mass187.06
IUPAC Name3-chloro-4-fluoro-N-propan-2-ylaniline
SMILESCC(C)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C9H11ClFN/c1-6(2)12-7-3-4-9(11)8(10)5-7/h3-6,12H,1-2H3
InChIKeyZSBSKYVOLBOTAU-UHFFFAOYSA-N
XLogP3.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.65
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-propan-2-ylaniline?
The IUPAC name of 3-chloro-4-fluoro-N-propan-2-ylaniline (CID 13423544) is 3-chloro-4-fluoro-N-propan-2-ylaniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-propan-2-ylaniline?
The canonical SMILES for 3-chloro-4-fluoro-N-propan-2-ylaniline is CC(C)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-propan-2-ylaniline?
The InChIKey is ZSBSKYVOLBOTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFN/c1-6(2)12-7-3-4-9(11)8(10)5-7/h3-6,12H,1-2H3.
What are the key properties of 3-chloro-4-fluoro-N-propan-2-ylaniline?
3-chloro-4-fluoro-N-propan-2-ylaniline has a molecular weight of 187.65 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-propan-2-ylaniline is sourced from PubChem (CID 13423544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).