3-(difluoromethoxy)-N-hexylaniline

C13H19F2NO — CID 43698714

IUPAC3-(difluoromethoxy)-N-hexylaniline
SMILESCCCCCCNc1cccc(OC(F)F)c1
InChIInChI=1S/C13H19F2NO/c1-2-3-4-5-9-16-11-7-6-8-12(10-11)17-13(14)15/h6-8,10,13,16H,2-5,9H2,1H3
InChIKeyVMVPZIBEMKSAFD-UHFFFAOYSA-N
MW243.30 g/mol
LogP4.28
Rot. Bonds8

About 3-(difluoromethoxy)-N-hexylaniline

3-(difluoromethoxy)-N-hexylaniline (PubChem CID 43698714) has the molecular formula C13H19F2NO and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-hexylaniline.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-hexylaniline
PubChem CID43698714
Molecular FormulaC13H19F2NO
Molecular Weight243.30 g/mol
Exact Mass243.14
IUPAC Name3-(difluoromethoxy)-N-hexylaniline
SMILESCCCCCCNc1cccc(OC(F)F)c1
InChIInChI=1S/C13H19F2NO/c1-2-3-4-5-9-16-11-7-6-8-12(10-11)17-13(14)15/h6-8,10,13,16H,2-5,9H2,1H3
InChIKeyVMVPZIBEMKSAFD-UHFFFAOYSA-N
XLogP4.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-3-(difluoromethoxy)aniline
CID 43699124
N-hexyl-3-methoxyaniline
CID 15500485
3-(difluoromethoxy)-N-(4-methylsulfanylbutyl)aniline
CID 103087523
3-butoxy-N-octylaniline
CID 54800685
N-heptyl-3-phenoxyaniline
CID 63455448
N-hexyl-3-(2-methoxyethoxy)aniline
CID 54803081
1-N,3-N-dipentylbenzene-1,3-diamine
CID 19708209
N-(3-hexoxyphenyl)-N'-(3-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808523
N-hexyl-3-(3-methylbutoxy)aniline
CID 54800922
N-decyl-2-(difluoromethoxy)aniline
CID 63489062
2-(difluoromethoxy)-N-hexylaniline
CID 28877775
3-(difluoromethoxy)-N-(2-methylpropyl)aniline
CID 43698814

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-N-hexylaniline?
The IUPAC name of 3-(difluoromethoxy)-N-hexylaniline (CID 43698714) is 3-(difluoromethoxy)-N-hexylaniline.
What is the SMILES notation for 3-(difluoromethoxy)-N-hexylaniline?
The canonical SMILES for 3-(difluoromethoxy)-N-hexylaniline is CCCCCCNc1cccc(OC(F)F)c1.
What is the InChIKey of 3-(difluoromethoxy)-N-hexylaniline?
The InChIKey is VMVPZIBEMKSAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO/c1-2-3-4-5-9-16-11-7-6-8-12(10-11)17-13(14)15/h6-8,10,13,16H,2-5,9H2,1H3.
What are the key properties of 3-(difluoromethoxy)-N-hexylaniline?
3-(difluoromethoxy)-N-hexylaniline has a molecular weight of 243.30 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N-hexylaniline is sourced from PubChem (CID 43698714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).