4,4,4-trifluorobutyl 4-amino-3-chlorobenzoate

C11H11ClF3NO2 — CID 82787066

IUPAC4,4,4-trifluorobutyl 4-amino-3-chlorobenzoate
SMILESNc1ccc(C(=O)OCCCC(F)(F)F)cc1Cl
InChIInChI=1S/C11H11ClF3NO2/c12-8-6-7(2-3-9(8)16)10(17)18-5-1-4-11(13,14)15/h2-3,6H,1,4-5,16H2
InChIKeyYCZXBNQJQWBYSF-UHFFFAOYSA-N
MW281.66 g/mol
LogP3.42
Rot. Bonds4

About 4,4,4-trifluorobutyl 4-amino-3-chlorobenzoate

4,4,4-trifluorobutyl 4-amino-3-chlorobenzoate (PubChem CID 82787066) has the molecular formula C11H11ClF3NO2 and a molecular weight of 281.66 g/mol. Its IUPAC name is 4,4,4-trifluorobutyl 4-amino-3-chlorobenzoate.

Molecular Properties

Compound Name4,4,4-trifluorobutyl 4-amino-3-chlorobenzoate
PubChem CID82787066
Molecular FormulaC11H11ClF3NO2
Molecular Weight281.66 g/mol
Exact Mass281.04
IUPAC Name4,4,4-trifluorobutyl 4-amino-3-chlorobenzoate
SMILESNc1ccc(C(=O)OCCCC(F)(F)F)cc1Cl
InChIInChI=1S/C11H11ClF3NO2/c12-8-6-7(2-3-9(8)16)10(17)18-5-1-4-11(13,14)15/h2-3,6H,1,4-5,16H2
InChIKeyYCZXBNQJQWBYSF-UHFFFAOYSA-N
XLogP3.42
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.66
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxyhexyl 4-amino-3-chlorobenzoate
CID 103925165
4-methoxybutyl 4-amino-3-chlorobenzoate
CID 104648957
3-cyanopropyl 4-amino-3-chlorobenzoate
CID 78998261
4,4,4-trifluorobutyl 4-amino-2-chlorobenzoate
CID 115517880
[4-(methylamino)-4-oxobutyl] 4-amino-3-chlorobenzoate
CID 82786860
4-amino-3-chloro-N-(5,5,5-trifluoropentyl)benzamide
CID 115519387
4,4,4-trifluorobutyl 2-amino-4-chlorobenzoate
CID 113327238
(3-cyano-3-methylbutyl) 4-amino-3-chlorobenzoate
CID 82786965
(6-ethoxy-6-oxohexyl) 4-amino-3-chlorobenzoate
CID 78996981
2-(3-methoxypropoxy)ethyl 4-amino-3-chlorobenzoate
CID 103178284
[3-(methylamino)-3-oxopropyl] 4-amino-3-chlorobenzoate
CID 82786855
2-(2,2,2-trifluoroethoxy)ethyl 3-amino-4-chlorobenzoate
CID 61490517

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutyl 4-amino-3-chlorobenzoate?
The IUPAC name of 4,4,4-trifluorobutyl 4-amino-3-chlorobenzoate (CID 82787066) is 4,4,4-trifluorobutyl 4-amino-3-chlorobenzoate.
What is the SMILES notation for 4,4,4-trifluorobutyl 4-amino-3-chlorobenzoate?
The canonical SMILES for 4,4,4-trifluorobutyl 4-amino-3-chlorobenzoate is Nc1ccc(C(=O)OCCCC(F)(F)F)cc1Cl.
What is the InChIKey of 4,4,4-trifluorobutyl 4-amino-3-chlorobenzoate?
The InChIKey is YCZXBNQJQWBYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO2/c12-8-6-7(2-3-9(8)16)10(17)18-5-1-4-11(13,14)15/h2-3,6H,1,4-5,16H2.
What are the key properties of 4,4,4-trifluorobutyl 4-amino-3-chlorobenzoate?
4,4,4-trifluorobutyl 4-amino-3-chlorobenzoate has a molecular weight of 281.66 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutyl 4-amino-3-chlorobenzoate is sourced from PubChem (CID 82787066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).