2,4-difluoro-6-(1,4-oxazepan-4-yl)aniline

C11H14F2N2O — CID 115506948

IUPAC2,4-difluoro-6-(1,4-oxazepan-4-yl)aniline
SMILESNc1c(F)cc(F)cc1N1CCCOCC1
InChIInChI=1S/C11H14F2N2O/c12-8-6-9(13)11(14)10(7-8)15-2-1-4-16-5-3-15/h6-7H,1-5,14H2
InChIKeyDCSWAFROVSYBBR-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.77
Rot. Bonds1

About 2,4-difluoro-6-(1,4-oxazepan-4-yl)aniline

2,4-difluoro-6-(1,4-oxazepan-4-yl)aniline (PubChem CID 115506948) has the molecular formula C11H14F2N2O and a molecular weight of 228.24 g/mol. Its IUPAC name is 2,4-difluoro-6-(1,4-oxazepan-4-yl)aniline.

Molecular Properties

Compound Name2,4-difluoro-6-(1,4-oxazepan-4-yl)aniline
PubChem CID115506948
Molecular FormulaC11H14F2N2O
Molecular Weight228.24 g/mol
Exact Mass228.11
IUPAC Name2,4-difluoro-6-(1,4-oxazepan-4-yl)aniline
SMILESNc1c(F)cc(F)cc1N1CCCOCC1
InChIInChI=1S/C11H14F2N2O/c12-8-6-9(13)11(14)10(7-8)15-2-1-4-16-5-3-15/h6-7H,1-5,14H2
InChIKeyDCSWAFROVSYBBR-UHFFFAOYSA-N
XLogP1.77
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-6-piperidin-1-ylaniline
CID 115506411
2-(1,1-dioxo-1,4-thiazinan-4-yl)-4,6-difluoroaniline
CID 113325166
5-fluoro-4-methoxy-2-(1,4-oxazepan-4-yl)aniline
CID 63598726
3,5-difluoro-2-morpholin-4-ylaniline
CID 81312473
5-chloro-2-(1,4-oxazepan-4-yl)aniline
CID 62987959
4-(2-amino-3,5-difluorophenyl)-1-methylpiperazin-2-one
CID 113325320
N-(2,4-difluoro-6-morpholin-4-ylphenyl)acetamide
CID 177251713
3,5-difluoro-4-(1,4-oxazepan-4-yl)benzoic acid
CID 63077385
2-chloro-6-(1,4-oxazepan-4-yl)aniline
CID 104834491
5-bromo-2-(1,4-oxazepan-4-yl)aniline
CID 62988135
2-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine
CID 114065996
2,4-difluoro-6-(3-piperidin-1-ylpyrrolidin-1-yl)aniline
CID 115506976

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-6-(1,4-oxazepan-4-yl)aniline?
The IUPAC name of 2,4-difluoro-6-(1,4-oxazepan-4-yl)aniline (CID 115506948) is 2,4-difluoro-6-(1,4-oxazepan-4-yl)aniline.
What is the SMILES notation for 2,4-difluoro-6-(1,4-oxazepan-4-yl)aniline?
The canonical SMILES for 2,4-difluoro-6-(1,4-oxazepan-4-yl)aniline is Nc1c(F)cc(F)cc1N1CCCOCC1.
What is the InChIKey of 2,4-difluoro-6-(1,4-oxazepan-4-yl)aniline?
The InChIKey is DCSWAFROVSYBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O/c12-8-6-9(13)11(14)10(7-8)15-2-1-4-16-5-3-15/h6-7H,1-5,14H2.
What are the key properties of 2,4-difluoro-6-(1,4-oxazepan-4-yl)aniline?
2,4-difluoro-6-(1,4-oxazepan-4-yl)aniline has a molecular weight of 228.24 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-6-(1,4-oxazepan-4-yl)aniline is sourced from PubChem (CID 115506948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).