amino 3-[3-chloro-4-(trifluoromethoxy)phenyl]propanoate

C10H9ClF3NO3 — CID 174912242

IUPACamino 3-[3-chloro-4-(trifluoromethoxy)phenyl]propanoate
SMILESNOC(=O)CCc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C10H9ClF3NO3/c11-7-5-6(2-4-9(16)18-15)1-3-8(7)17-10(12,13)14/h1,3,5H,2,4,15H2
InChIKeyLCJKUWCIHKPUQN-UHFFFAOYSA-N
MW283.63 g/mol
LogP2.59
Rot. Bonds4

About amino 3-[3-chloro-4-(trifluoromethoxy)phenyl]propanoate

amino 3-[3-chloro-4-(trifluoromethoxy)phenyl]propanoate (PubChem CID 174912242) has the molecular formula C10H9ClF3NO3 and a molecular weight of 283.63 g/mol. Its IUPAC name is amino 3-[3-chloro-4-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Nameamino 3-[3-chloro-4-(trifluoromethoxy)phenyl]propanoate
PubChem CID174912242
Molecular FormulaC10H9ClF3NO3
Molecular Weight283.63 g/mol
Exact Mass283.02
IUPAC Nameamino 3-[3-chloro-4-(trifluoromethoxy)phenyl]propanoate
SMILESNOC(=O)CCc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C10H9ClF3NO3/c11-7-5-6(2-4-9(16)18-15)1-3-8(7)17-10(12,13)14/h1,3,5H,2,4,15H2
InChIKeyLCJKUWCIHKPUQN-UHFFFAOYSA-N
XLogP2.59
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.63
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[4-chloro-3-(trifluoromethoxy)phenyl]propanoate
CID 134632674
ethyl 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate
CID 134632922
2-[3-chloro-4-(trifluoromethoxy)phenyl]acetaldehyde
CID 146002660
ethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate
CID 122642075
2-amino-3-[3-chloro-4-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride
CID 170892599
[3-chloro-4-(trifluoromethoxy)phenyl]methyl piperidine-1-carboxylate
CID 66720549
3-(3-chloro-4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 55512022
4-[4-(bromomethyl)phenyl]-2-chloro-1-(trifluoromethoxy)benzene
CID 44627771
methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 165488514
1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
CID 171367561
1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]azetidine
CID 151114566
methyl (E)-2-(aminomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 129276425

Frequently Asked Questions

What is the IUPAC name of amino 3-[3-chloro-4-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of amino 3-[3-chloro-4-(trifluoromethoxy)phenyl]propanoate (CID 174912242) is amino 3-[3-chloro-4-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for amino 3-[3-chloro-4-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for amino 3-[3-chloro-4-(trifluoromethoxy)phenyl]propanoate is NOC(=O)CCc1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of amino 3-[3-chloro-4-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is LCJKUWCIHKPUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO3/c11-7-5-6(2-4-9(16)18-15)1-3-8(7)17-10(12,13)14/h1,3,5H,2,4,15H2.
What are the key properties of amino 3-[3-chloro-4-(trifluoromethoxy)phenyl]propanoate?
amino 3-[3-chloro-4-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 283.63 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino 3-[3-chloro-4-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 174912242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).