(S)-[2-fluoro-5-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine

C14H18BF4NO2 — CID 171191470

IUPAC(S)-[2-fluoro-5-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCC1(C)OB([C@H](N)c2cc(C(F)(F)F)ccc2F)OC1(C)C
InChIInChI=1S/C14H18BF4NO2/c1-12(2)13(3,4)22-15(21-12)11(20)9-7-8(14(17,18)19)5-6-10(9)16/h5-7,11H,20H2,1-4H3/t11-/m1/s1
InChIKeyDOAPKLVNYRXBOP-LLVKDONJSA-N
MW319.11 g/mol
LogP3.48
Rot. Bonds2

About (S)-[2-fluoro-5-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine

(S)-[2-fluoro-5-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (PubChem CID 171191470) has the molecular formula C14H18BF4NO2 and a molecular weight of 319.11 g/mol. Its IUPAC name is (S)-[2-fluoro-5-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.

Molecular Properties

Compound Name(S)-[2-fluoro-5-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
PubChem CID171191470
Molecular FormulaC14H18BF4NO2
Molecular Weight319.11 g/mol
Exact Mass319.14
IUPAC Name(S)-[2-fluoro-5-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCC1(C)OB([C@H](N)c2cc(C(F)(F)F)ccc2F)OC1(C)C
InChIInChI=1S/C14H18BF4NO2/c1-12(2)13(3,4)22-15(21-12)11(20)9-7-8(14(17,18)19)5-6-10(9)16/h5-7,11H,20H2,1-4H3/t11-/m1/s1
InChIKeyDOAPKLVNYRXBOP-LLVKDONJSA-N
XLogP3.48
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.11
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(S)-[4-chloro-2-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191435
(R)-[3,5-bis(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171190946
[2-fluoro-5-(trifluoromethyl)phenyl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 140866705
(S)-(5-fluoro-2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191382
(1R)-2,2-difluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171242848
(1S)-2,2,2-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171249579
(S)-(2-bromo-3-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191384
(R)-(2-bromo-5-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191036
ethyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816848
(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methanol
CID 134939690
(1R)-3,3,3-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171209536
(1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171209518

Frequently Asked Questions

What is the IUPAC name of (S)-[2-fluoro-5-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The IUPAC name of (S)-[2-fluoro-5-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (CID 171191470) is (S)-[2-fluoro-5-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.
What is the SMILES notation for (S)-[2-fluoro-5-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The canonical SMILES for (S)-[2-fluoro-5-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is CC1(C)OB([C@H](N)c2cc(C(F)(F)F)ccc2F)OC1(C)C.
What is the InChIKey of (S)-[2-fluoro-5-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The InChIKey is DOAPKLVNYRXBOP-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18BF4NO2/c1-12(2)13(3,4)22-15(21-12)11(20)9-7-8(14(17,18)19)5-6-10(9)16/h5-7,11H,20H2,1-4H3/t11-/m1/s1.
What are the key properties of (S)-[2-fluoro-5-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
(S)-[2-fluoro-5-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine has a molecular weight of 319.11 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[2-fluoro-5-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is sourced from PubChem (CID 171191470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).