3-chloro-4-fluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline

C12H17ClFNO — CID 22349667

IUPAC3-chloro-4-fluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
SMILESCC(C)(C)OCCNc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO/c1-12(2,3)16-7-6-15-9-4-5-11(14)10(13)8-9/h4-5,8,15H,6-7H2,1-3H3
InChIKeyGGBJEWFAVZFZRU-UHFFFAOYSA-N
MW245.72 g/mol
LogP3.71
Rot. Bonds4

About 3-chloro-4-fluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline

3-chloro-4-fluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline (PubChem CID 22349667) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
PubChem CID22349667
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name3-chloro-4-fluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
SMILESCC(C)(C)OCCNc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO/c1-12(2,3)16-7-6-15-9-4-5-11(14)10(13)8-9/h4-5,8,15H,6-7H2,1-3H3
InChIKeyGGBJEWFAVZFZRU-UHFFFAOYSA-N
XLogP3.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline?
The IUPAC name of 3-chloro-4-fluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline (CID 22349667) is 3-chloro-4-fluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline is CC(C)(C)OCCNc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline?
The InChIKey is GGBJEWFAVZFZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-12(2,3)16-7-6-15-9-4-5-11(14)10(13)8-9/h4-5,8,15H,6-7H2,1-3H3.
What are the key properties of 3-chloro-4-fluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline?
3-chloro-4-fluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline has a molecular weight of 245.72 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline is sourced from PubChem (CID 22349667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).