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

C14H18BClF3NO3 — CID 171191447

IUPAC(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCC1(C)OB([C@H](N)c2ccc(OC(F)(F)F)c(Cl)c2)OC1(C)C
InChIInChI=1S/C14H18BClF3NO3/c1-12(2)13(3,4)23-15(22-12)11(20)8-5-6-10(9(16)7-8)21-14(17,18)19/h5-7,11H,20H2,1-4H3/t11-/m1/s1
InChIKeyYJGDIVVZGILUAL-LLVKDONJSA-N
MW351.56 g/mol
LogP3.87
Rot. Bonds3

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

(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (PubChem CID 171191447) has the molecular formula C14H18BClF3NO3 and a molecular weight of 351.56 g/mol. Its IUPAC name is (S)-[3-chloro-4-(trifluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.

Molecular Properties

Compound Name(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
PubChem CID171191447
Molecular FormulaC14H18BClF3NO3
Molecular Weight351.56 g/mol
Exact Mass351.10
IUPAC Name(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCC1(C)OB([C@H](N)c2ccc(OC(F)(F)F)c(Cl)c2)OC1(C)C
InChIInChI=1S/C14H18BClF3NO3/c1-12(2)13(3,4)23-15(22-12)11(20)8-5-6-10(9(16)7-8)21-14(17,18)19/h5-7,11H,20H2,1-4H3/t11-/m1/s1
InChIKeyYJGDIVVZGILUAL-LLVKDONJSA-N
XLogP3.87
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.56
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171242411
(S)-(4-methoxy-3-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191543
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol
CID 171263526
(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311761
(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171227788
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312474
2-[4-[1-(3,4-dichlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171814117
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-1-amine
CID 171208200
methyl (2S)-2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 171208232
(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-1-amine
CID 171227782
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride
CID 171263517
(R)-[3,5-bis(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171190946

Frequently Asked Questions

What is the IUPAC name of (S)-[3-chloro-4-(trifluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The IUPAC name of (S)-[3-chloro-4-(trifluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (CID 171191447) is (S)-[3-chloro-4-(trifluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.
What is the SMILES notation for (S)-[3-chloro-4-(trifluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The canonical SMILES for (S)-[3-chloro-4-(trifluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is CC1(C)OB([C@H](N)c2ccc(OC(F)(F)F)c(Cl)c2)OC1(C)C.
What is the InChIKey of (S)-[3-chloro-4-(trifluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The InChIKey is YJGDIVVZGILUAL-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18BClF3NO3/c1-12(2)13(3,4)23-15(22-12)11(20)8-5-6-10(9(16)7-8)21-14(17,18)19/h5-7,11H,20H2,1-4H3/t11-/m1/s1.
What are the key properties of (S)-[3-chloro-4-(trifluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine has a molecular weight of 351.56 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[3-chloro-4-(trifluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is sourced from PubChem (CID 171191447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).