4-fluoro-N-(3-methoxy-3-methylbutyl)-3-(trifluoromethyl)aniline

C13H17F4NO — CID 102975771

IUPAC4-fluoro-N-(3-methoxy-3-methylbutyl)-3-(trifluoromethyl)aniline
SMILESCOC(C)(C)CCNc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H17F4NO/c1-12(2,19-3)6-7-18-9-4-5-11(14)10(8-9)13(15,16)17/h4-5,8,18H,6-7H2,1-3H3
InChIKeyUPACMGQENZWHOE-UHFFFAOYSA-N
MW279.28 g/mol
LogP4.07
Rot. Bonds5

About 4-fluoro-N-(3-methoxy-3-methylbutyl)-3-(trifluoromethyl)aniline

4-fluoro-N-(3-methoxy-3-methylbutyl)-3-(trifluoromethyl)aniline (PubChem CID 102975771) has the molecular formula C13H17F4NO and a molecular weight of 279.28 g/mol. Its IUPAC name is 4-fluoro-N-(3-methoxy-3-methylbutyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-fluoro-N-(3-methoxy-3-methylbutyl)-3-(trifluoromethyl)aniline
PubChem CID102975771
Molecular FormulaC13H17F4NO
Molecular Weight279.28 g/mol
Exact Mass279.12
IUPAC Name4-fluoro-N-(3-methoxy-3-methylbutyl)-3-(trifluoromethyl)aniline
SMILESCOC(C)(C)CCNc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H17F4NO/c1-12(2,19-3)6-7-18-9-4-5-11(14)10(8-9)13(15,16)17/h4-5,8,18H,6-7H2,1-3H3
InChIKeyUPACMGQENZWHOE-UHFFFAOYSA-N
XLogP4.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-fluoro-3-(trifluoromethyl)anilino]acetonitrile
CID 61229789
4-fluoro-N-(2-methylsulfonylethyl)-3-(trifluoromethyl)aniline
CID 61230337
4-fluoro-N-(2-methylbutyl)-3-(trifluoromethyl)aniline
CID 63453849
3-[4-fluoro-3-(trifluoromethyl)anilino]propanoic acid
CID 61228436
N-(3-ethylsulfonylpropyl)-4-fluoro-3-(trifluoromethyl)aniline
CID 65093044
N-(3,3-dimethylbutyl)-4-methyl-3-(trifluoromethyl)aniline
CID 63455402
4-fluoro-N-pent-4-ynyl-3-(trifluoromethyl)aniline
CID 113343829
4-[4-fluoro-3-(trifluoromethyl)anilino]-N-methylbutanamide
CID 63891626
3,5-dichloro-4-fluoro-N-(3-methoxy-3-methylbutyl)aniline
CID 107572836
2-fluoro-N-(3-methoxy-3-methylbutyl)aniline
CID 102975543
6-[(3-methoxy-3-methylbutyl)amino]-1,4-dihydroquinoxaline-2,3-dione
CID 106675245
3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylpropanenitrile
CID 61228431

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(3-methoxy-3-methylbutyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-fluoro-N-(3-methoxy-3-methylbutyl)-3-(trifluoromethyl)aniline (CID 102975771) is 4-fluoro-N-(3-methoxy-3-methylbutyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-fluoro-N-(3-methoxy-3-methylbutyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-fluoro-N-(3-methoxy-3-methylbutyl)-3-(trifluoromethyl)aniline is COC(C)(C)CCNc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-fluoro-N-(3-methoxy-3-methylbutyl)-3-(trifluoromethyl)aniline?
The InChIKey is UPACMGQENZWHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4NO/c1-12(2,19-3)6-7-18-9-4-5-11(14)10(8-9)13(15,16)17/h4-5,8,18H,6-7H2,1-3H3.
What are the key properties of 4-fluoro-N-(3-methoxy-3-methylbutyl)-3-(trifluoromethyl)aniline?
4-fluoro-N-(3-methoxy-3-methylbutyl)-3-(trifluoromethyl)aniline has a molecular weight of 279.28 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(3-methoxy-3-methylbutyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 102975771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).