3,5-difluoro-4-(4-methylpentoxy)aniline

C12H17F2NO — CID 61016685

IUPAC3,5-difluoro-4-(4-methylpentoxy)aniline
SMILESCC(C)CCCOc1c(F)cc(N)cc1F
InChIInChI=1S/C12H17F2NO/c1-8(2)4-3-5-16-12-10(13)6-9(15)7-11(12)14/h6-8H,3-5,15H2,1-2H3
InChIKeyIXIBLQSTOVCDLC-UHFFFAOYSA-N
MW229.27 g/mol
LogP3.36
Rot. Bonds5

About 3,5-difluoro-4-(4-methylpentoxy)aniline

3,5-difluoro-4-(4-methylpentoxy)aniline (PubChem CID 61016685) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is 3,5-difluoro-4-(4-methylpentoxy)aniline.

Molecular Properties

Compound Name3,5-difluoro-4-(4-methylpentoxy)aniline
PubChem CID61016685
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name3,5-difluoro-4-(4-methylpentoxy)aniline
SMILESCC(C)CCCOc1c(F)cc(N)cc1F
InChIInChI=1S/C12H17F2NO/c1-8(2)4-3-5-16-12-10(13)6-9(15)7-11(12)14/h6-8H,3-5,15H2,1-2H3
InChIKeyIXIBLQSTOVCDLC-UHFFFAOYSA-N
XLogP3.36
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,5-difluoro-4-(4-methylpentoxy)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,5-difluoro-4-(4-methylpentoxy)phenyl]methanamine
CID 81294772
31,32,33,34,35-pentakis(4-methylpentoxy)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-5,11,17,23,29-pentamine
CID 134982389
1,3-difluoro-2-(3-methylbutoxy)-5-methylsulfanylbenzene
CID 91655653
3,4,5-tris(3,7-dimethyloctoxy)aniline
CID 72799399
3,5-difluoro-4-(methoxymethoxy)aniline
CID 68615412
3-bromo-5-fluoro-4-(3-methoxypropoxy)aniline
CID 138985881
5-fluoro-2-(4-methylpentoxy)-4-propoxyaniline
CID 63591961
4-fluoro-2-(4-methylpentoxy)aniline
CID 62377671
3,5-difluoro-4-(4-methylpentylsulfinyl)aniline
CID 83161624
4-[3,5-difluoro-4-(3-methylbutoxy)phenyl]-1,3-thiazol-2-amine
CID 57461658
2-fluoro-1-methyl-4-(4-methylpentoxy)benzene
CID 107171422
6-amino-2,3-bis(4-methylpentoxy)naphthalene-1,4-dione
CID 23038829

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(4-methylpentoxy)aniline?
The IUPAC name of 3,5-difluoro-4-(4-methylpentoxy)aniline (CID 61016685) is 3,5-difluoro-4-(4-methylpentoxy)aniline.
What is the SMILES notation for 3,5-difluoro-4-(4-methylpentoxy)aniline?
The canonical SMILES for 3,5-difluoro-4-(4-methylpentoxy)aniline is CC(C)CCCOc1c(F)cc(N)cc1F.
What is the InChIKey of 3,5-difluoro-4-(4-methylpentoxy)aniline?
The InChIKey is IXIBLQSTOVCDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-8(2)4-3-5-16-12-10(13)6-9(15)7-11(12)14/h6-8H,3-5,15H2,1-2H3.
What are the key properties of 3,5-difluoro-4-(4-methylpentoxy)aniline?
3,5-difluoro-4-(4-methylpentoxy)aniline has a molecular weight of 229.27 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(4-methylpentoxy)aniline is sourced from PubChem (CID 61016685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).