5,5,5-trifluoro-N-[(3R)-8-hex-1-en-2-yl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide

C19H25BF3NO3 — CID 145329122

IUPAC5,5,5-trifluoro-N-[(3R)-8-hex-1-en-2-yl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide
SMILESC=C(CCCC)c1cccc2c1OB(O)[C@@H](NC(=O)CCCC(F)(F)F)C2
InChIInChI=1S/C19H25BF3NO3/c1-3-4-7-13(2)15-9-5-8-14-12-16(20(26)27-18(14)15)24-17(25)10-6-11-19(21,22)23/h5,8-9,16,26H,2-4,6-7,10-12H2,1H3,(H,24,25)/t16-/m0/s1
InChIKeyAAWJZDLFNYYMTQ-INIZCTEOSA-N
MW383.22 g/mol
LogP4.06
Rot. Bonds8

About 5,5,5-trifluoro-N-[(3R)-8-hex-1-en-2-yl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide

5,5,5-trifluoro-N-[(3R)-8-hex-1-en-2-yl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide (PubChem CID 145329122) has the molecular formula C19H25BF3NO3 and a molecular weight of 383.22 g/mol. Its IUPAC name is 5,5,5-trifluoro-N-[(3R)-8-hex-1-en-2-yl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide.

Molecular Properties

Compound Name5,5,5-trifluoro-N-[(3R)-8-hex-1-en-2-yl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide
PubChem CID145329122
Molecular FormulaC19H25BF3NO3
Molecular Weight383.22 g/mol
Exact Mass383.19
IUPAC Name5,5,5-trifluoro-N-[(3R)-8-hex-1-en-2-yl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide
SMILESC=C(CCCC)c1cccc2c1OB(O)[C@@H](NC(=O)CCCC(F)(F)F)C2
InChIInChI=1S/C19H25BF3NO3/c1-3-4-7-13(2)15-9-5-8-14-12-16(20(26)27-18(14)15)24-17(25)10-6-11-19(21,22)23/h5,8-9,16,26H,2-4,6-7,10-12H2,1H3,(H,24,25)/t16-/m0/s1
InChIKeyAAWJZDLFNYYMTQ-INIZCTEOSA-N
XLogP4.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.22
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140925419
N-[8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2,2-difluoro-2-phenylacetamide
CID 123889147
4,4-difluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide
CID 145329065
5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-(8-oxonon-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide
CID 145329211
N-[(3R)-8-(5,11-dimethyl-8-oxododec-1-en-2-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5,5,5-trifluoropentanamide
CID 145329218
4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide
CID 145329241
4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-(11-methyl-8-oxododec-1-en-2-yl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide
CID 145329357
[2-[2-(6-Aminohexylamino)-1-fluoro-2-oxoethyl]phenoxy]boronic acid
CID 145427683
4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide
CID 147209118
5,5,5-trifluoro-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide
CID 149213922
4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-[N'-[(propanoylamino)methyl]carbamimidoyl]-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide
CID 162605690
N-[(3R)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-oxopentanamide
CID 172735642

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-N-[(3R)-8-hex-1-en-2-yl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide?
The IUPAC name of 5,5,5-trifluoro-N-[(3R)-8-hex-1-en-2-yl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide (CID 145329122) is 5,5,5-trifluoro-N-[(3R)-8-hex-1-en-2-yl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide.
What is the SMILES notation for 5,5,5-trifluoro-N-[(3R)-8-hex-1-en-2-yl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide?
The canonical SMILES for 5,5,5-trifluoro-N-[(3R)-8-hex-1-en-2-yl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide is C=C(CCCC)c1cccc2c1OB(O)[C@@H](NC(=O)CCCC(F)(F)F)C2.
What is the InChIKey of 5,5,5-trifluoro-N-[(3R)-8-hex-1-en-2-yl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide?
The InChIKey is AAWJZDLFNYYMTQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25BF3NO3/c1-3-4-7-13(2)15-9-5-8-14-12-16(20(26)27-18(14)15)24-17(25)10-6-11-19(21,22)23/h5,8-9,16,26H,2-4,6-7,10-12H2,1H3,(H,24,25)/t16-/m0/s1.
What are the key properties of 5,5,5-trifluoro-N-[(3R)-8-hex-1-en-2-yl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide?
5,5,5-trifluoro-N-[(3R)-8-hex-1-en-2-yl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide has a molecular weight of 383.22 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-N-[(3R)-8-hex-1-en-2-yl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide is sourced from PubChem (CID 145329122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).