4-(hex-1-yn-3-ylamino)-2-(trifluoromethyl)benzoic acid

C14H14F3NO2 — CID 106232974

IUPAC4-(hex-1-yn-3-ylamino)-2-(trifluoromethyl)benzoic acid
SMILESC#CC(CCC)Nc1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO2/c1-3-5-9(4-2)18-10-6-7-11(13(19)20)12(8-10)14(15,16)17/h2,6-9,18H,3,5H2,1H3,(H,19,20)
InChIKeyKLPSKZAMBNGOHB-UHFFFAOYSA-N
MW285.26 g/mol
LogP3.62
Rot. Bonds5

About 4-(hex-1-yn-3-ylamino)-2-(trifluoromethyl)benzoic acid

4-(hex-1-yn-3-ylamino)-2-(trifluoromethyl)benzoic acid (PubChem CID 106232974) has the molecular formula C14H14F3NO2 and a molecular weight of 285.26 g/mol. Its IUPAC name is 4-(hex-1-yn-3-ylamino)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(hex-1-yn-3-ylamino)-2-(trifluoromethyl)benzoic acid
PubChem CID106232974
Molecular FormulaC14H14F3NO2
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name4-(hex-1-yn-3-ylamino)-2-(trifluoromethyl)benzoic acid
SMILESC#CC(CCC)Nc1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO2/c1-3-5-9(4-2)18-10-6-7-11(13(19)20)12(8-10)14(15,16)17/h2,6-9,18H,3,5H2,1H3,(H,19,20)
InChIKeyKLPSKZAMBNGOHB-UHFFFAOYSA-N
XLogP3.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid
CID 79245507
4-(4-methoxybutan-2-ylamino)-2-(trifluoromethyl)benzoic acid
CID 64605960
3-bromo-5-(hex-1-yn-3-ylamino)benzoic acid
CID 106232988
2-(hex-1-yn-3-ylamino)-5-methylbenzoic acid
CID 106231039
4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid
CID 106162705
4-bromo-N-pent-1-yn-3-yl-3-(trifluoromethyl)aniline
CID 113482494
4-[(2,2,3,3-tetramethylcyclopropyl)amino]-2-(trifluoromethyl)benzoic acid
CID 79361520
2-fluoro-4-(hex-1-yn-3-ylamino)benzonitrile
CID 106230857
4-(1-aminohexan-2-ylamino)-2-(trifluoromethyl)benzamide
CID 80698083
4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709766
2-bromo-5-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232534
4-(2-butoxyethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709477

Frequently Asked Questions

What is the IUPAC name of 4-(hex-1-yn-3-ylamino)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(hex-1-yn-3-ylamino)-2-(trifluoromethyl)benzoic acid (CID 106232974) is 4-(hex-1-yn-3-ylamino)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(hex-1-yn-3-ylamino)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(hex-1-yn-3-ylamino)-2-(trifluoromethyl)benzoic acid is C#CC(CCC)Nc1ccc(C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 4-(hex-1-yn-3-ylamino)-2-(trifluoromethyl)benzoic acid?
The InChIKey is KLPSKZAMBNGOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2/c1-3-5-9(4-2)18-10-6-7-11(13(19)20)12(8-10)14(15,16)17/h2,6-9,18H,3,5H2,1H3,(H,19,20).
What are the key properties of 4-(hex-1-yn-3-ylamino)-2-(trifluoromethyl)benzoic acid?
4-(hex-1-yn-3-ylamino)-2-(trifluoromethyl)benzoic acid has a molecular weight of 285.26 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hex-1-yn-3-ylamino)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 106232974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).