amino 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate

C14H9ClF3NO3 — CID 70515964

IUPACamino 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
SMILESNOC(=O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C14H9ClF3NO3/c15-11-7-9(14(16,17)18)4-5-12(11)21-10-3-1-2-8(6-10)13(20)22-19/h1-7H,19H2
InChIKeyDKHLPHNHBIDWPV-UHFFFAOYSA-N
MW331.68 g/mol
LogP4.18
Rot. Bonds3

About amino 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate

amino 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate (PubChem CID 70515964) has the molecular formula C14H9ClF3NO3 and a molecular weight of 331.68 g/mol. Its IUPAC name is amino 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate.

Molecular Properties

Compound Nameamino 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
PubChem CID70515964
Molecular FormulaC14H9ClF3NO3
Molecular Weight331.68 g/mol
Exact Mass331.02
IUPAC Nameamino 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
SMILESNOC(=O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C14H9ClF3NO3/c15-11-7-9(14(16,17)18)4-5-12(11)21-10-3-1-2-8(6-10)13(20)22-19/h1-7H,19H2
InChIKeyDKHLPHNHBIDWPV-UHFFFAOYSA-N
XLogP4.18
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.68
LogP ≤ 54.18
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

2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxyethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
CID 14403310
3-[2-chloro-5-(trifluoromethyl)phenoxy]benzoic acid
CID 19389250
1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-methoxy-2-nitroethanone;methanamine
CID 88658714
[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methanol
CID 13090688
3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 68675820
2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 15574482
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
4-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 12940613
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-hydroxybenzoic acid
CID 14554243
[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 58104277
[2-chloro-4-(trifluoromethyl)phenyl] carbamate
CID 68755563
[2-amino-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-1-oxobutan-2-yl]-butan-2-yloxyphosphinic acid
CID 88666660

Frequently Asked Questions

What is the IUPAC name of amino 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate?
The IUPAC name of amino 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate (CID 70515964) is amino 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate.
What is the SMILES notation for amino 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate?
The canonical SMILES for amino 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate is NOC(=O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of amino 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate?
The InChIKey is DKHLPHNHBIDWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NO3/c15-11-7-9(14(16,17)18)4-5-12(11)21-10-3-1-2-8(6-10)13(20)22-19/h1-7H,19H2.
What are the key properties of amino 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate?
amino 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate has a molecular weight of 331.68 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate is sourced from PubChem (CID 70515964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).