5-(4,4,4-trifluorobutylamino)-2-(trifluoromethyl)benzoic acid

C12H11F6NO2 — CID 115522252

IUPAC5-(4,4,4-trifluorobutylamino)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(NCCCC(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C12H11F6NO2/c13-11(14,15)4-1-5-19-7-2-3-9(12(16,17)18)8(6-7)10(20)21/h2-3,6,19H,1,4-5H2,(H,20,21)
InChIKeyBWENVUBBYUNOSP-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.16
Rot. Bonds5

About 5-(4,4,4-trifluorobutylamino)-2-(trifluoromethyl)benzoic acid

5-(4,4,4-trifluorobutylamino)-2-(trifluoromethyl)benzoic acid (PubChem CID 115522252) has the molecular formula C12H11F6NO2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 5-(4,4,4-trifluorobutylamino)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-(4,4,4-trifluorobutylamino)-2-(trifluoromethyl)benzoic acid
PubChem CID115522252
Molecular FormulaC12H11F6NO2
Molecular Weight315.21 g/mol
Exact Mass315.07
IUPAC Name5-(4,4,4-trifluorobutylamino)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(NCCCC(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C12H11F6NO2/c13-11(14,15)4-1-5-19-7-2-3-9(12(16,17)18)8(6-7)10(20)21/h2-3,6,19H,1,4-5H2,(H,20,21)
InChIKeyBWENVUBBYUNOSP-UHFFFAOYSA-N
XLogP4.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.16
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

2-amino-5-(4,4,4-trifluorobutylamino)benzoic acid
CID 115521848
2-amino-5-(5,5,5-trifluoropentylamino)benzoic acid
CID 115521860
5-(2-methylprop-2-enylamino)-2-(trifluoromethyl)benzoic acid
CID 114619119
5-[2-(cyclopenten-1-yl)ethylamino]-2-(trifluoromethyl)benzoic acid
CID 106178585
4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709766
4-(3-methylsulfanylpropylamino)-2-(trifluoromethyl)benzoic acid
CID 63963605
5-[1-(dimethylamino)propan-2-ylamino]-2-(trifluoromethyl)benzoic acid
CID 82950080
4-(9,9,9-trifluorononylamino)benzoic acid
CID 20549402
4-(13,13,13-trifluorotridecylamino)benzoic acid
CID 20549414
2-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 81281565
4-bromo-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 114907470
5-chloro-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 115520074

Frequently Asked Questions

What is the IUPAC name of 5-(4,4,4-trifluorobutylamino)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-(4,4,4-trifluorobutylamino)-2-(trifluoromethyl)benzoic acid (CID 115522252) is 5-(4,4,4-trifluorobutylamino)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-(4,4,4-trifluorobutylamino)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-(4,4,4-trifluorobutylamino)-2-(trifluoromethyl)benzoic acid is O=C(O)c1cc(NCCCC(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of 5-(4,4,4-trifluorobutylamino)-2-(trifluoromethyl)benzoic acid?
The InChIKey is BWENVUBBYUNOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F6NO2/c13-11(14,15)4-1-5-19-7-2-3-9(12(16,17)18)8(6-7)10(20)21/h2-3,6,19H,1,4-5H2,(H,20,21).
What are the key properties of 5-(4,4,4-trifluorobutylamino)-2-(trifluoromethyl)benzoic acid?
5-(4,4,4-trifluorobutylamino)-2-(trifluoromethyl)benzoic acid has a molecular weight of 315.21 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,4-trifluorobutylamino)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 115522252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).