4,4,4-trifluorobutyl 4-amino-2-chlorobenzoate

C11H11ClF3NO2 — CID 115517880

IUPAC4,4,4-trifluorobutyl 4-amino-2-chlorobenzoate
SMILESNc1ccc(C(=O)OCCCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C11H11ClF3NO2/c12-9-6-7(16)2-3-8(9)10(17)18-5-1-4-11(13,14)15/h2-3,6H,1,4-5,16H2
InChIKeyCPYTXHIMKITIBO-UHFFFAOYSA-N
MW281.66 g/mol
LogP3.42
Rot. Bonds4

About 4,4,4-trifluorobutyl 4-amino-2-chlorobenzoate

4,4,4-trifluorobutyl 4-amino-2-chlorobenzoate (PubChem CID 115517880) has the molecular formula C11H11ClF3NO2 and a molecular weight of 281.66 g/mol. Its IUPAC name is 4,4,4-trifluorobutyl 4-amino-2-chlorobenzoate.

Molecular Properties

Compound Name4,4,4-trifluorobutyl 4-amino-2-chlorobenzoate
PubChem CID115517880
Molecular FormulaC11H11ClF3NO2
Molecular Weight281.66 g/mol
Exact Mass281.04
IUPAC Name4,4,4-trifluorobutyl 4-amino-2-chlorobenzoate
SMILESNc1ccc(C(=O)OCCCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C11H11ClF3NO2/c12-9-6-7(16)2-3-8(9)10(17)18-5-1-4-11(13,14)15/h2-3,6H,1,4-5,16H2
InChIKeyCPYTXHIMKITIBO-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

4,4,4-trifluorobutyl 2-amino-4-chlorobenzoate
CID 113327238
2-hydroxyethyl 4-amino-2-chlorobenzoate
CID 61322216
3-ethoxypropyl 4-amino-2-chlorobenzoate
CID 65180615
4,4,4-trifluorobutyl 4-amino-3-chlorobenzoate
CID 82787066
cyanomethyl 4-amino-2-chlorobenzoate
CID 61237944
2,2-difluoroethyl 4-amino-2-chlorobenzoate
CID 61322786
2-(3-methoxypropoxy)ethyl 4-amino-2-chlorobenzoate
CID 103178455
2-(2,2,2-trifluoroethoxy)ethyl 5-amino-2-chlorobenzoate
CID 61490469
2-(propan-2-ylamino)ethyl 4-amino-2-chlorobenzoate
CID 24835033
2-(butylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride
CID 3027371
(4-fluorophenyl)methyl 4-amino-2-chlorobenzoate
CID 61236840
3-chloropropyl 2,4-diaminobenzoate
CID 19862798

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutyl 4-amino-2-chlorobenzoate?
The IUPAC name of 4,4,4-trifluorobutyl 4-amino-2-chlorobenzoate (CID 115517880) is 4,4,4-trifluorobutyl 4-amino-2-chlorobenzoate.
What is the SMILES notation for 4,4,4-trifluorobutyl 4-amino-2-chlorobenzoate?
The canonical SMILES for 4,4,4-trifluorobutyl 4-amino-2-chlorobenzoate is Nc1ccc(C(=O)OCCCC(F)(F)F)c(Cl)c1.
What is the InChIKey of 4,4,4-trifluorobutyl 4-amino-2-chlorobenzoate?
The InChIKey is CPYTXHIMKITIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO2/c12-9-6-7(16)2-3-8(9)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-2-chlorobenzoate?
4,4,4-trifluorobutyl 4-amino-2-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-2-chlorobenzoate is sourced from PubChem (CID 115517880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).