3-chloro-4-(difluoromethoxy)-N-propan-2-ylaniline

C10H12ClF2NO — CID 28622679

IUPAC3-chloro-4-(difluoromethoxy)-N-propan-2-ylaniline
SMILESCC(C)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C10H12ClF2NO/c1-6(2)14-7-3-4-9(8(11)5-7)15-10(12)13/h3-6,10,14H,1-2H3
InChIKeyANMZPSKSLNKCKA-UHFFFAOYSA-N
MW235.66 g/mol
LogP3.76
Rot. Bonds4

About 3-chloro-4-(difluoromethoxy)-N-propan-2-ylaniline

3-chloro-4-(difluoromethoxy)-N-propan-2-ylaniline (PubChem CID 28622679) has the molecular formula C10H12ClF2NO and a molecular weight of 235.66 g/mol. Its IUPAC name is 3-chloro-4-(difluoromethoxy)-N-propan-2-ylaniline.

Molecular Properties

Compound Name3-chloro-4-(difluoromethoxy)-N-propan-2-ylaniline
PubChem CID28622679
Molecular FormulaC10H12ClF2NO
Molecular Weight235.66 g/mol
Exact Mass235.06
IUPAC Name3-chloro-4-(difluoromethoxy)-N-propan-2-ylaniline
SMILESCC(C)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C10H12ClF2NO/c1-6(2)14-7-3-4-9(8(11)5-7)15-10(12)13/h3-6,10,14H,1-2H3
InChIKeyANMZPSKSLNKCKA-UHFFFAOYSA-N
XLogP3.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.66
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(difluoromethoxy)-N-propan-2-ylaniline?
The IUPAC name of 3-chloro-4-(difluoromethoxy)-N-propan-2-ylaniline (CID 28622679) is 3-chloro-4-(difluoromethoxy)-N-propan-2-ylaniline.
What is the SMILES notation for 3-chloro-4-(difluoromethoxy)-N-propan-2-ylaniline?
The canonical SMILES for 3-chloro-4-(difluoromethoxy)-N-propan-2-ylaniline is CC(C)Nc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(difluoromethoxy)-N-propan-2-ylaniline?
The InChIKey is ANMZPSKSLNKCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF2NO/c1-6(2)14-7-3-4-9(8(11)5-7)15-10(12)13/h3-6,10,14H,1-2H3.
What are the key properties of 3-chloro-4-(difluoromethoxy)-N-propan-2-ylaniline?
3-chloro-4-(difluoromethoxy)-N-propan-2-ylaniline has a molecular weight of 235.66 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(difluoromethoxy)-N-propan-2-ylaniline is sourced from PubChem (CID 28622679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).