2-amino-6-borono-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]hexanoic acid;hydrochloride

C15H22BClF3NO5 — CID 66832770

IUPAC2-amino-6-borono-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]hexanoic acid;hydrochloride
SMILESCl.NC(CCCCB(O)O)(CCOc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C15H21BF3NO5.ClH/c17-15(18,19)11-4-3-5-12(10-11)25-9-7-14(20,13(21)22)6-1-2-8-16(23)24;/h3-5,10,23-24H,1-2,6-9,20H2,(H,21,22);1H
InChIKeyGWCDZCXHBDPOGA-UHFFFAOYSA-N
MW399.60 g/mol
LogP2.32
Rot. Bonds10

About 2-amino-6-borono-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]hexanoic acid;hydrochloride

2-amino-6-borono-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]hexanoic acid;hydrochloride (PubChem CID 66832770) has the molecular formula C15H22BClF3NO5 and a molecular weight of 399.60 g/mol. Its IUPAC name is 2-amino-6-borono-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]hexanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-6-borono-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]hexanoic acid;hydrochloride
PubChem CID66832770
Molecular FormulaC15H22BClF3NO5
Molecular Weight399.60 g/mol
Exact Mass399.12
IUPAC Name2-amino-6-borono-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]hexanoic acid;hydrochloride
SMILESCl.NC(CCCCB(O)O)(CCOc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C15H21BF3NO5.ClH/c17-15(18,19)11-4-3-5-12(10-11)25-9-7-14(20,13(21)22)6-1-2-8-16(23)24;/h3-5,10,23-24H,1-2,6-9,20H2,(H,21,22);1H
InChIKeyGWCDZCXHBDPOGA-UHFFFAOYSA-N
XLogP2.32
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.60
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-borono-2-[3-(3-phenylphenoxy)propyl]hexanoic acid
CID 46850231
2-amino-6-borono-2-[2-(3-nitrophenoxy)ethyl]hexanoic acid
CID 46849887
1-(trifluoromethyl)-3-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
CID 2766200
3-[3-(trifluoromethyl)phenoxy]propanamide
CID 55207241
3-[3-(trifluoromethyl)phenoxy]propan-1-ol
CID 67274409
2,2-dimethyl-4-[3-(trifluoromethyl)phenoxy]butanethioamide
CID 65247944
1-(3,3-dimethylbutoxy)-3-(trifluoromethyl)benzene
CID 58044614
2-amino-2-phenyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
CID 120589463
2-[3-(trifluoromethyl)phenoxy]acetamide
CID 18954833
2-amino-2-phenyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 120589464
4-[3-(trifluoromethyl)phenoxy]butanal
CID 175942247
2,2-dimethyl-5-[3-(trifluoromethyl)phenoxy]pentan-1-amine
CID 65256118

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]hexanoic acid;hydrochloride?
The IUPAC name of 2-amino-6-borono-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]hexanoic acid;hydrochloride (CID 66832770) is 2-amino-6-borono-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]hexanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-6-borono-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]hexanoic acid;hydrochloride?
The canonical SMILES for 2-amino-6-borono-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]hexanoic acid;hydrochloride is Cl.NC(CCCCB(O)O)(CCOc1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]hexanoic acid;hydrochloride?
The InChIKey is GWCDZCXHBDPOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BF3NO5.ClH/c17-15(18,19)11-4-3-5-12(10-11)25-9-7-14(20,13(21)22)6-1-2-8-16(23)24;/h3-5,10,23-24H,1-2,6-9,20H2,(H,21,22);1H.
What are the key properties of 2-amino-6-borono-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]hexanoic acid;hydrochloride?
2-amino-6-borono-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]hexanoic acid;hydrochloride has a molecular weight of 399.60 g/mol, XLogP of 2.32, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]hexanoic acid;hydrochloride is sourced from PubChem (CID 66832770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).