3,5-dichloro-4-(difluoromethoxy)-N-(3-methoxy-2-methylpropyl)aniline

C12H15Cl2F2NO2 — CID 116501176

IUPAC3,5-dichloro-4-(difluoromethoxy)-N-(3-methoxy-2-methylpropyl)aniline
SMILESCOCC(C)CNc1cc(Cl)c(OC(F)F)c(Cl)c1
InChIInChI=1S/C12H15Cl2F2NO2/c1-7(6-18-2)5-17-8-3-9(13)11(10(14)4-8)19-12(15)16/h3-4,7,12,17H,5-6H2,1-2H3
InChIKeyHTLXWARYZDNOFX-UHFFFAOYSA-N
MW314.16 g/mol
LogP4.29
Rot. Bonds7

About 3,5-dichloro-4-(difluoromethoxy)-N-(3-methoxy-2-methylpropyl)aniline

3,5-dichloro-4-(difluoromethoxy)-N-(3-methoxy-2-methylpropyl)aniline (PubChem CID 116501176) has the molecular formula C12H15Cl2F2NO2 and a molecular weight of 314.16 g/mol. Its IUPAC name is 3,5-dichloro-4-(difluoromethoxy)-N-(3-methoxy-2-methylpropyl)aniline.

Molecular Properties

Compound Name3,5-dichloro-4-(difluoromethoxy)-N-(3-methoxy-2-methylpropyl)aniline
PubChem CID116501176
Molecular FormulaC12H15Cl2F2NO2
Molecular Weight314.16 g/mol
Exact Mass313.04
IUPAC Name3,5-dichloro-4-(difluoromethoxy)-N-(3-methoxy-2-methylpropyl)aniline
SMILESCOCC(C)CNc1cc(Cl)c(OC(F)F)c(Cl)c1
InChIInChI=1S/C12H15Cl2F2NO2/c1-7(6-18-2)5-17-8-3-9(13)11(10(14)4-8)19-12(15)16/h3-4,7,12,17H,5-6H2,1-2H3
InChIKeyHTLXWARYZDNOFX-UHFFFAOYSA-N
XLogP4.29
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(3-methoxy-2-methylpropyl)-4-propan-2-yloxyaniline
CID 116501045
2-chloro-4-[(3-methoxy-2-methylpropyl)amino]phenol
CID 107678691
3,4,5-trifluoro-N-(3-methoxy-2-methylpropyl)aniline
CID 116501289
3,4,5-trimethoxy-N-(3-methoxy-2-methylpropyl)aniline
CID 116500691
4-chloro-3-methoxy-N-(3-methoxy-2-methylpropyl)aniline
CID 107272154
3,5-dichloro-4-(difluoromethoxy)-N-(3-methylpentan-2-yl)aniline
CID 63449963
3,5-dichloro-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)aniline
CID 62761014
3-bromo-N-(3-methoxy-2-methylpropyl)-5-methylaniline
CID 102673341
3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 66397700
2-chloro-5-[(3-methoxy-2-methylpropyl)amino]benzoic acid
CID 116501087
2-chloro-N-(3-methoxy-2-methylpropyl)-4-methylaniline
CID 116500841
3,5-dichloro-4-(difluoromethoxy)-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62755449

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(difluoromethoxy)-N-(3-methoxy-2-methylpropyl)aniline?
The IUPAC name of 3,5-dichloro-4-(difluoromethoxy)-N-(3-methoxy-2-methylpropyl)aniline (CID 116501176) is 3,5-dichloro-4-(difluoromethoxy)-N-(3-methoxy-2-methylpropyl)aniline.
What is the SMILES notation for 3,5-dichloro-4-(difluoromethoxy)-N-(3-methoxy-2-methylpropyl)aniline?
The canonical SMILES for 3,5-dichloro-4-(difluoromethoxy)-N-(3-methoxy-2-methylpropyl)aniline is COCC(C)CNc1cc(Cl)c(OC(F)F)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-(difluoromethoxy)-N-(3-methoxy-2-methylpropyl)aniline?
The InChIKey is HTLXWARYZDNOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2F2NO2/c1-7(6-18-2)5-17-8-3-9(13)11(10(14)4-8)19-12(15)16/h3-4,7,12,17H,5-6H2,1-2H3.
What are the key properties of 3,5-dichloro-4-(difluoromethoxy)-N-(3-methoxy-2-methylpropyl)aniline?
3,5-dichloro-4-(difluoromethoxy)-N-(3-methoxy-2-methylpropyl)aniline has a molecular weight of 314.16 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(difluoromethoxy)-N-(3-methoxy-2-methylpropyl)aniline is sourced from PubChem (CID 116501176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).