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

C11H11ClF3NO2 — CID 113327238

IUPAC4,4,4-trifluorobutyl 2-amino-4-chlorobenzoate
SMILESNc1cc(Cl)ccc1C(=O)OCCCC(F)(F)F
InChIInChI=1S/C11H11ClF3NO2/c12-7-2-3-8(9(16)6-7)10(17)18-5-1-4-11(13,14)15/h2-3,6H,1,4-5,16H2
InChIKeyWJIQWSHLAKAYJS-UHFFFAOYSA-N
MW281.66 g/mol
LogP3.42
Rot. Bonds4

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

4,4,4-trifluorobutyl 2-amino-4-chlorobenzoate (PubChem CID 113327238) has the molecular formula C11H11ClF3NO2 and a molecular weight of 281.66 g/mol. Its IUPAC name is 4,4,4-trifluorobutyl 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name4,4,4-trifluorobutyl 2-amino-4-chlorobenzoate
PubChem CID113327238
Molecular FormulaC11H11ClF3NO2
Molecular Weight281.66 g/mol
Exact Mass281.04
IUPAC Name4,4,4-trifluorobutyl 2-amino-4-chlorobenzoate
SMILESNc1cc(Cl)ccc1C(=O)OCCCC(F)(F)F
InChIInChI=1S/C11H11ClF3NO2/c12-7-2-3-8(9(16)6-7)10(17)18-5-1-4-11(13,14)15/h2-3,6H,1,4-5,16H2
InChIKeyWJIQWSHLAKAYJS-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 4-amino-2-chlorobenzoate
CID 115517880
propyl 2-amino-4-chlorobenzoate
CID 28690133
4,4,4-trifluorobutyl 4-amino-3-chlorobenzoate
CID 82787066
(2-amino-2-oxoethyl) 2-amino-4-chlorobenzoate
CID 2389727
ethoxymethyl 2-amino-4-chlorobenzoate
CID 65369666
N-(2-amino-4-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propanamide
CID 82780960
cyclopropylmethyl 2-amino-4-chlorobenzoate
CID 28690164
2-amino-4-chloro-N-(2,2,2-trifluoroethyl)benzamide
CID 24707243
2-(2-methylpyrazol-3-yl)ethyl 2-amino-4-chlorobenzoate
CID 103013544
3-chloropropyl 2,4-diaminobenzoate
CID 19862798
1-(4-chloro-2-fluorophenyl)-5,5,5-trifluoropentan-1-one
CID 115515852
4-chloro-2-(4,4,4-trifluorobutoxymethyl)aniline
CID 82789716

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutyl 2-amino-4-chlorobenzoate?
The IUPAC name of 4,4,4-trifluorobutyl 2-amino-4-chlorobenzoate (CID 113327238) is 4,4,4-trifluorobutyl 2-amino-4-chlorobenzoate.
What is the SMILES notation for 4,4,4-trifluorobutyl 2-amino-4-chlorobenzoate?
The canonical SMILES for 4,4,4-trifluorobutyl 2-amino-4-chlorobenzoate is Nc1cc(Cl)ccc1C(=O)OCCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobutyl 2-amino-4-chlorobenzoate?
The InChIKey is WJIQWSHLAKAYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO2/c12-7-2-3-8(9(16)6-7)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 2-amino-4-chlorobenzoate?
4,4,4-trifluorobutyl 2-amino-4-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 2-amino-4-chlorobenzoate is sourced from PubChem (CID 113327238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).