3-(difluoromethyl)-4-pentan-2-yloxyaniline

C12H17F2NO — CID 102980344

IUPAC3-(difluoromethyl)-4-pentan-2-yloxyaniline
SMILESCCCC(C)Oc1ccc(N)cc1C(F)F
InChIInChI=1S/C12H17F2NO/c1-3-4-8(2)16-11-6-5-9(15)7-10(11)12(13)14/h5-8,12H,3-4,15H2,1-2H3
InChIKeyFCMMSWDJTPTYCT-UHFFFAOYSA-N
MW229.27 g/mol
LogP3.77
Rot. Bonds5

About 3-(difluoromethyl)-4-pentan-2-yloxyaniline

3-(difluoromethyl)-4-pentan-2-yloxyaniline (PubChem CID 102980344) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-pentan-2-yloxyaniline.

Molecular Properties

Compound Name3-(difluoromethyl)-4-pentan-2-yloxyaniline
PubChem CID102980344
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name3-(difluoromethyl)-4-pentan-2-yloxyaniline
SMILESCCCC(C)Oc1ccc(N)cc1C(F)F
InChIInChI=1S/C12H17F2NO/c1-3-4-8(2)16-11-6-5-9(15)7-10(11)12(13)14/h5-8,12H,3-4,15H2,1-2H3
InChIKeyFCMMSWDJTPTYCT-UHFFFAOYSA-N
XLogP3.77
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 ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-pentan-2-yloxyaniline
CID 102980374
4-methyl-3-pentan-2-yloxyaniline
CID 107890554
3-(difluoromethyl)-4-(4-ethoxyphenoxy)aniline
CID 63736549
3-iodo-4-octan-2-yloxyaniline
CID 66093590
4-methyl-2-pentan-2-yloxyaniline
CID 102980406
1-(difluoromethyl)-2-undecan-2-yloxybenzene
CID 150271588
(1S)-1-(5-chloro-2-pentan-2-yloxyphenyl)ethanol
CID 107892259
3-(difluoromethyl)-4-[2-(dimethylamino)-2-methylpropoxy]aniline
CID 79679193
3-(difluoromethyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline
CID 112587044
(1S)-1-(4-methyl-2-pentan-2-yloxyphenyl)ethanamine
CID 107891054
4-pentan-2-yloxy-3-propan-2-ylbenzenesulfonyl chloride
CID 107889742
4-(4-chloro-3-ethylphenoxy)-3-(difluoromethyl)aniline
CID 63735170

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-pentan-2-yloxyaniline?
The IUPAC name of 3-(difluoromethyl)-4-pentan-2-yloxyaniline (CID 102980344) is 3-(difluoromethyl)-4-pentan-2-yloxyaniline.
What is the SMILES notation for 3-(difluoromethyl)-4-pentan-2-yloxyaniline?
The canonical SMILES for 3-(difluoromethyl)-4-pentan-2-yloxyaniline is CCCC(C)Oc1ccc(N)cc1C(F)F.
What is the InChIKey of 3-(difluoromethyl)-4-pentan-2-yloxyaniline?
The InChIKey is FCMMSWDJTPTYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-3-4-8(2)16-11-6-5-9(15)7-10(11)12(13)14/h5-8,12H,3-4,15H2,1-2H3.
What are the key properties of 3-(difluoromethyl)-4-pentan-2-yloxyaniline?
3-(difluoromethyl)-4-pentan-2-yloxyaniline has a molecular weight of 229.27 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-pentan-2-yloxyaniline is sourced from PubChem (CID 102980344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).