3-fluoro-5-methyl-N-(4,4,4-trifluorobutyl)aniline

C11H13F4N — CID 115513789

IUPAC3-fluoro-5-methyl-N-(4,4,4-trifluorobutyl)aniline
SMILESCc1cc(F)cc(NCCCC(F)(F)F)c1
InChIInChI=1S/C11H13F4N/c1-8-5-9(12)7-10(6-8)16-4-2-3-11(13,14)15/h5-7,16H,2-4H2,1H3
InChIKeyBIVBVXPKDJGXMQ-UHFFFAOYSA-N
MW235.22 g/mol
LogP3.89
Rot. Bonds4

About 3-fluoro-5-methyl-N-(4,4,4-trifluorobutyl)aniline

3-fluoro-5-methyl-N-(4,4,4-trifluorobutyl)aniline (PubChem CID 115513789) has the molecular formula C11H13F4N and a molecular weight of 235.22 g/mol. Its IUPAC name is 3-fluoro-5-methyl-N-(4,4,4-trifluorobutyl)aniline.

Molecular Properties

Compound Name3-fluoro-5-methyl-N-(4,4,4-trifluorobutyl)aniline
PubChem CID115513789
Molecular FormulaC11H13F4N
Molecular Weight235.22 g/mol
Exact Mass235.10
IUPAC Name3-fluoro-5-methyl-N-(4,4,4-trifluorobutyl)aniline
SMILESCc1cc(F)cc(NCCCC(F)(F)F)c1
InChIInChI=1S/C11H13F4N/c1-8-5-9(12)7-10(6-8)16-4-2-3-11(13,14)15/h5-7,16H,2-4H2,1H3
InChIKeyBIVBVXPKDJGXMQ-UHFFFAOYSA-N
XLogP3.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-N-(4,4,4-trifluorobutyl)aniline
CID 115513493
3-bromo-5-methyl-N-(4,4,4-trifluorobutyl)aniline
CID 107583136
N-(3-fluoro-5-methylphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 114525201
6,6,6-trifluoro-2-(3-fluoro-5-methylanilino)-2-methylhexanamide
CID 116535507
N'-(3-fluoro-5-methylphenyl)ethane-1,2-diamine
CID 79692011
N-(2-cyclopropylethyl)-3-fluoro-5-methylaniline
CID 79054586
4-(3-fluoro-5-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 79049505
3-fluoro-5-methyl-N-(4-phenylbutyl)aniline
CID 114333431
3-fluoro-5-methyl-N-(2-methylpropyl)aniline
CID 75356152
3-bromo-N-(4,4,4-trifluorobutyl)aniline
CID 115513477
2,3,4,5,6-pentafluoro-N-(4,4,4-trifluorobutyl)aniline
CID 115520487
4-(3,5-dimethylanilino)-2-methylbutan-2-ol
CID 79359580

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methyl-N-(4,4,4-trifluorobutyl)aniline?
The IUPAC name of 3-fluoro-5-methyl-N-(4,4,4-trifluorobutyl)aniline (CID 115513789) is 3-fluoro-5-methyl-N-(4,4,4-trifluorobutyl)aniline.
What is the SMILES notation for 3-fluoro-5-methyl-N-(4,4,4-trifluorobutyl)aniline?
The canonical SMILES for 3-fluoro-5-methyl-N-(4,4,4-trifluorobutyl)aniline is Cc1cc(F)cc(NCCCC(F)(F)F)c1.
What is the InChIKey of 3-fluoro-5-methyl-N-(4,4,4-trifluorobutyl)aniline?
The InChIKey is BIVBVXPKDJGXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4N/c1-8-5-9(12)7-10(6-8)16-4-2-3-11(13,14)15/h5-7,16H,2-4H2,1H3.
What are the key properties of 3-fluoro-5-methyl-N-(4,4,4-trifluorobutyl)aniline?
3-fluoro-5-methyl-N-(4,4,4-trifluorobutyl)aniline has a molecular weight of 235.22 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methyl-N-(4,4,4-trifluorobutyl)aniline is sourced from PubChem (CID 115513789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).