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

C14H18BClF3NO2 — CID 171191435

IUPAC(S)-[4-chloro-2-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCC1(C)OB([C@H](N)c2ccc(Cl)cc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C14H18BClF3NO2/c1-12(2)13(3,4)22-15(21-12)11(20)9-6-5-8(16)7-10(9)14(17,18)19/h5-7,11H,20H2,1-4H3/t11-/m1/s1
InChIKeyLDKXSEJGPJDFKP-LLVKDONJSA-N
MW335.56 g/mol
LogP3.99
Rot. Bonds2

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

(S)-[4-chloro-2-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (PubChem CID 171191435) has the molecular formula C14H18BClF3NO2 and a molecular weight of 335.56 g/mol. Its IUPAC name is (S)-[4-chloro-2-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.

Molecular Properties

Compound Name(S)-[4-chloro-2-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
PubChem CID171191435
Molecular FormulaC14H18BClF3NO2
Molecular Weight335.56 g/mol
Exact Mass335.11
IUPAC Name(S)-[4-chloro-2-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCC1(C)OB([C@H](N)c2ccc(Cl)cc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C14H18BClF3NO2/c1-12(2)13(3,4)22-15(21-12)11(20)9-6-5-8(16)7-10(9)14(17,18)19/h5-7,11H,20H2,1-4H3/t11-/m1/s1
InChIKeyLDKXSEJGPJDFKP-LLVKDONJSA-N
XLogP3.99
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.56
LogP ≤ 53.99
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)-[2-fluoro-5-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191470
(R)-(2-bromo-5-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191036
(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 171242192
(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-difluoroethanamine
CID 131543112
(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171242193
(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207522
(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylpentan-1-amine
CID 171227133
(R)-[3,5-bis(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171190946
2-amino-2-[4-chloro-2-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 91646208
(S)-(2-bromo-3-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191384
2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4,6-dichlorophenol
CID 171191267
4-chloro-1-pentan-3-yl-2-(trifluoromethyl)benzene
CID 146382696

Frequently Asked Questions

What is the IUPAC name of (S)-[4-chloro-2-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The IUPAC name of (S)-[4-chloro-2-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (CID 171191435) is (S)-[4-chloro-2-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.
What is the SMILES notation for (S)-[4-chloro-2-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The canonical SMILES for (S)-[4-chloro-2-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is CC1(C)OB([C@H](N)c2ccc(Cl)cc2C(F)(F)F)OC1(C)C.
What is the InChIKey of (S)-[4-chloro-2-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The InChIKey is LDKXSEJGPJDFKP-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18BClF3NO2/c1-12(2)13(3,4)22-15(21-12)11(20)9-6-5-8(16)7-10(9)14(17,18)19/h5-7,11H,20H2,1-4H3/t11-/m1/s1.
What are the key properties of (S)-[4-chloro-2-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
(S)-[4-chloro-2-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine has a molecular weight of 335.56 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[4-chloro-2-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is sourced from PubChem (CID 171191435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).