N-(1,1-difluoropropan-2-yl)-4-propoxyaniline

C12H17F2NO — CID 102869475

IUPACN-(1,1-difluoropropan-2-yl)-4-propoxyaniline
SMILESCCCOc1ccc(NC(C)C(F)F)cc1
InChIInChI=1S/C12H17F2NO/c1-3-8-16-11-6-4-10(5-7-11)15-9(2)12(13)14/h4-7,9,12,15H,3,8H2,1-2H3
InChIKeyZRKPMZZBVJLRHD-UHFFFAOYSA-N
MW229.27 g/mol
LogP3.54
Rot. Bonds6

About N-(1,1-difluoropropan-2-yl)-4-propoxyaniline

N-(1,1-difluoropropan-2-yl)-4-propoxyaniline (PubChem CID 102869475) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is N-(1,1-difluoropropan-2-yl)-4-propoxyaniline.

Molecular Properties

Compound NameN-(1,1-difluoropropan-2-yl)-4-propoxyaniline
PubChem CID102869475
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC NameN-(1,1-difluoropropan-2-yl)-4-propoxyaniline
SMILESCCCOc1ccc(NC(C)C(F)F)cc1
InChIInChI=1S/C12H17F2NO/c1-3-8-16-11-6-4-10(5-7-11)15-9(2)12(13)14/h4-7,9,12,15H,3,8H2,1-2H3
InChIKeyZRKPMZZBVJLRHD-UHFFFAOYSA-N
XLogP3.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 53.54
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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Related Compounds

N-(1,1-difluoropropan-2-yl)-4-(2-methoxyethoxy)aniline
CID 102868863
N-propan-2-yl-4-propoxyaniline
CID 21311809
N-butan-2-yl-4-propoxyaniline
CID 21311789
N-hexan-2-yl-4-propoxyaniline
CID 21311820
N-(4-methoxy-4-methylpentan-2-yl)-4-propoxyaniline
CID 62329167
N-(1-ethylsulfonylpropan-2-yl)-4-propoxyaniline
CID 115922546
N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-propoxyaniline
CID 83118967
N-(1,1-difluoropropan-2-yl)-2-propoxyaniline
CID 102868377
N-hexan-2-yl-4-[3-[4-(hexan-2-ylamino)phenoxy]propoxy]aniline
CID 54014240
(2R)-1-(4-propoxyanilino)propan-2-ol
CID 106932070
ethyl 3-(4-propoxyanilino)butanoate
CID 62328151
5-fluoro-2-[1-(4-propoxyanilino)ethyl]phenol
CID 63068191

Frequently Asked Questions

What is the IUPAC name of N-(1,1-difluoropropan-2-yl)-4-propoxyaniline?
The IUPAC name of N-(1,1-difluoropropan-2-yl)-4-propoxyaniline (CID 102869475) is N-(1,1-difluoropropan-2-yl)-4-propoxyaniline.
What is the SMILES notation for N-(1,1-difluoropropan-2-yl)-4-propoxyaniline?
The canonical SMILES for N-(1,1-difluoropropan-2-yl)-4-propoxyaniline is CCCOc1ccc(NC(C)C(F)F)cc1.
What is the InChIKey of N-(1,1-difluoropropan-2-yl)-4-propoxyaniline?
The InChIKey is ZRKPMZZBVJLRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-3-8-16-11-6-4-10(5-7-11)15-9(2)12(13)14/h4-7,9,12,15H,3,8H2,1-2H3.
What are the key properties of N-(1,1-difluoropropan-2-yl)-4-propoxyaniline?
N-(1,1-difluoropropan-2-yl)-4-propoxyaniline has a molecular weight of 229.27 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-difluoropropan-2-yl)-4-propoxyaniline is sourced from PubChem (CID 102869475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).