3,5-dichloro-4-fluoro-N-(3-methoxy-3-methylbutyl)aniline

C12H16Cl2FNO — CID 107572836

IUPAC3,5-dichloro-4-fluoro-N-(3-methoxy-3-methylbutyl)aniline
SMILESCOC(C)(C)CCNc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C12H16Cl2FNO/c1-12(2,17-3)4-5-16-8-6-9(13)11(15)10(14)7-8/h6-7,16H,4-5H2,1-3H3
InChIKeyWUXGGAFBQBTMSY-UHFFFAOYSA-N
MW280.17 g/mol
LogP4.36
Rot. Bonds5

About 3,5-dichloro-4-fluoro-N-(3-methoxy-3-methylbutyl)aniline

3,5-dichloro-4-fluoro-N-(3-methoxy-3-methylbutyl)aniline (PubChem CID 107572836) has the molecular formula C12H16Cl2FNO and a molecular weight of 280.17 g/mol. Its IUPAC name is 3,5-dichloro-4-fluoro-N-(3-methoxy-3-methylbutyl)aniline.

Molecular Properties

Compound Name3,5-dichloro-4-fluoro-N-(3-methoxy-3-methylbutyl)aniline
PubChem CID107572836
Molecular FormulaC12H16Cl2FNO
Molecular Weight280.17 g/mol
Exact Mass279.06
IUPAC Name3,5-dichloro-4-fluoro-N-(3-methoxy-3-methylbutyl)aniline
SMILESCOC(C)(C)CCNc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C12H16Cl2FNO/c1-12(2,17-3)4-5-16-8-6-9(13)11(15)10(14)7-8/h6-7,16H,4-5H2,1-3H3
InChIKeyWUXGGAFBQBTMSY-UHFFFAOYSA-N
XLogP4.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-4-[(3-methoxy-3-methylbutyl)amino]phenyl]methanesulfonamide
CID 106675322
6-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile
CID 107573877
4-fluoro-N-(3-methoxy-3-methylbutyl)-3-(trifluoromethyl)aniline
CID 102975771
3-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylpropanoic acid
CID 107573955
3,5-dichloro-N-[(3,5-dimethoxyphenyl)methyl]-4-fluoroaniline
CID 107572862
2,4-difluoro-N-(3-methoxy-3-methylbutyl)aniline
CID 102975547
2,6-difluoro-N-(3-methoxy-3-methylbutyl)aniline
CID 102975625
N-but-2-ynyl-3,5-dichloro-4-fluoroaniline
CID 107573881
1-N-(3-methoxy-3-methylbutyl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 103033160
3-[(3,5-dichloro-4-fluoroanilino)methyl]pentan-3-ol
CID 107573798
2-fluoro-N-(3-methoxy-3-methylbutyl)aniline
CID 102975543
N-(3-methoxy-3-methylbutyl)thiophen-3-amine
CID 103033422

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-fluoro-N-(3-methoxy-3-methylbutyl)aniline?
The IUPAC name of 3,5-dichloro-4-fluoro-N-(3-methoxy-3-methylbutyl)aniline (CID 107572836) is 3,5-dichloro-4-fluoro-N-(3-methoxy-3-methylbutyl)aniline.
What is the SMILES notation for 3,5-dichloro-4-fluoro-N-(3-methoxy-3-methylbutyl)aniline?
The canonical SMILES for 3,5-dichloro-4-fluoro-N-(3-methoxy-3-methylbutyl)aniline is COC(C)(C)CCNc1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-fluoro-N-(3-methoxy-3-methylbutyl)aniline?
The InChIKey is WUXGGAFBQBTMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2FNO/c1-12(2,17-3)4-5-16-8-6-9(13)11(15)10(14)7-8/h6-7,16H,4-5H2,1-3H3.
What are the key properties of 3,5-dichloro-4-fluoro-N-(3-methoxy-3-methylbutyl)aniline?
3,5-dichloro-4-fluoro-N-(3-methoxy-3-methylbutyl)aniline has a molecular weight of 280.17 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-fluoro-N-(3-methoxy-3-methylbutyl)aniline is sourced from PubChem (CID 107572836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).