3-chloro-4-(difluoromethoxy)-N-pentylaniline

C12H16ClF2NO — CID 28538961

IUPAC3-chloro-4-(difluoromethoxy)-N-pentylaniline
SMILESCCCCCNc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C12H16ClF2NO/c1-2-3-4-7-16-9-5-6-11(10(13)8-9)17-12(14)15/h5-6,8,12,16H,2-4,7H2,1H3
InChIKeyAXUQCDHIYCATQK-UHFFFAOYSA-N
MW263.71 g/mol
LogP4.54
Rot. Bonds7

About 3-chloro-4-(difluoromethoxy)-N-pentylaniline

3-chloro-4-(difluoromethoxy)-N-pentylaniline (PubChem CID 28538961) has the molecular formula C12H16ClF2NO and a molecular weight of 263.71 g/mol. Its IUPAC name is 3-chloro-4-(difluoromethoxy)-N-pentylaniline.

Molecular Properties

Compound Name3-chloro-4-(difluoromethoxy)-N-pentylaniline
PubChem CID28538961
Molecular FormulaC12H16ClF2NO
Molecular Weight263.71 g/mol
Exact Mass263.09
IUPAC Name3-chloro-4-(difluoromethoxy)-N-pentylaniline
SMILESCCCCCNc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C12H16ClF2NO/c1-2-3-4-7-16-9-5-6-11(10(13)8-9)17-12(14)15/h5-6,8,12,16H,2-4,7H2,1H3
InChIKeyAXUQCDHIYCATQK-UHFFFAOYSA-N
XLogP4.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.71
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(difluoromethoxy)-N-pentylaniline?
The IUPAC name of 3-chloro-4-(difluoromethoxy)-N-pentylaniline (CID 28538961) is 3-chloro-4-(difluoromethoxy)-N-pentylaniline.
What is the SMILES notation for 3-chloro-4-(difluoromethoxy)-N-pentylaniline?
The canonical SMILES for 3-chloro-4-(difluoromethoxy)-N-pentylaniline is CCCCCNc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(difluoromethoxy)-N-pentylaniline?
The InChIKey is AXUQCDHIYCATQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF2NO/c1-2-3-4-7-16-9-5-6-11(10(13)8-9)17-12(14)15/h5-6,8,12,16H,2-4,7H2,1H3.
What are the key properties of 3-chloro-4-(difluoromethoxy)-N-pentylaniline?
3-chloro-4-(difluoromethoxy)-N-pentylaniline has a molecular weight of 263.71 g/mol, XLogP of 4.54, 7 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-pentylaniline is sourced from PubChem (CID 28538961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).