4-[4-fluoro-3-(trifluoromethyl)anilino]-N-methylbutanamide

C12H14F4N2O — CID 63891626

IUPAC4-[4-fluoro-3-(trifluoromethyl)anilino]-N-methylbutanamide
SMILESCNC(=O)CCCNc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H14F4N2O/c1-17-11(19)3-2-6-18-8-4-5-10(13)9(7-8)12(14,15)16/h4-5,7,18H,2-3,6H2,1H3,(H,17,19)
InChIKeyGQFRIJKKLBNBLS-UHFFFAOYSA-N
MW278.25 g/mol
LogP2.78
Rot. Bonds5

About 4-[4-fluoro-3-(trifluoromethyl)anilino]-N-methylbutanamide

4-[4-fluoro-3-(trifluoromethyl)anilino]-N-methylbutanamide (PubChem CID 63891626) has the molecular formula C12H14F4N2O and a molecular weight of 278.25 g/mol. Its IUPAC name is 4-[4-fluoro-3-(trifluoromethyl)anilino]-N-methylbutanamide.

Molecular Properties

Compound Name4-[4-fluoro-3-(trifluoromethyl)anilino]-N-methylbutanamide
PubChem CID63891626
Molecular FormulaC12H14F4N2O
Molecular Weight278.25 g/mol
Exact Mass278.10
IUPAC Name4-[4-fluoro-3-(trifluoromethyl)anilino]-N-methylbutanamide
SMILESCNC(=O)CCCNc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H14F4N2O/c1-17-11(19)3-2-6-18-8-4-5-10(13)9(7-8)12(14,15)16/h4-5,7,18H,2-3,6H2,1H3,(H,17,19)
InChIKeyGQFRIJKKLBNBLS-UHFFFAOYSA-N
XLogP2.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-chloro-3-(trifluoromethyl)anilino]-N-methylbutanamide
CID 63892047
3-[4-fluoro-3-(trifluoromethyl)anilino]propanoic acid
CID 61228436
N-(3-ethylsulfonylpropyl)-4-fluoro-3-(trifluoromethyl)aniline
CID 65093044
3-(tert-butylamino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]propanamide
CID 61229798
2-[4-fluoro-3-(trifluoromethyl)anilino]-N-propan-2-ylacetamide
CID 61229010
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea
CID 47456942
4-(4-iodoanilino)-N-methylbutanamide
CID 63891617
4-fluoro-N-pent-4-ynyl-3-(trifluoromethyl)aniline
CID 113343829
4-fluoro-N-(2-methylsulfonylethyl)-3-(trifluoromethyl)aniline
CID 61230337
(E)-4-[4-fluoro-3-(trifluoromethyl)anilino]but-2-enoic acid
CID 103243137
4-(3,4-dicyanoanilino)-N-methylbutanamide
CID 114001752
4-[(6-bromonaphthalen-2-yl)amino]-N-methylbutanamide
CID 81260425

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-(trifluoromethyl)anilino]-N-methylbutanamide?
The IUPAC name of 4-[4-fluoro-3-(trifluoromethyl)anilino]-N-methylbutanamide (CID 63891626) is 4-[4-fluoro-3-(trifluoromethyl)anilino]-N-methylbutanamide.
What is the SMILES notation for 4-[4-fluoro-3-(trifluoromethyl)anilino]-N-methylbutanamide?
The canonical SMILES for 4-[4-fluoro-3-(trifluoromethyl)anilino]-N-methylbutanamide is CNC(=O)CCCNc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-fluoro-3-(trifluoromethyl)anilino]-N-methylbutanamide?
The InChIKey is GQFRIJKKLBNBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4N2O/c1-17-11(19)3-2-6-18-8-4-5-10(13)9(7-8)12(14,15)16/h4-5,7,18H,2-3,6H2,1H3,(H,17,19).
What are the key properties of 4-[4-fluoro-3-(trifluoromethyl)anilino]-N-methylbutanamide?
4-[4-fluoro-3-(trifluoromethyl)anilino]-N-methylbutanamide has a molecular weight of 278.25 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-(trifluoromethyl)anilino]-N-methylbutanamide is sourced from PubChem (CID 63891626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).