(S)-(5-fluoro-2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine

C14H21BFNO2 — CID 171191382

IUPAC(S)-(5-fluoro-2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCc1ccc(F)cc1[C@@H](N)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H21BFNO2/c1-9-6-7-10(16)8-11(9)12(17)15-18-13(2,3)14(4,5)19-15/h6-8,12H,17H2,1-5H3/t12-/m1/s1
InChIKeyKZMBNUMPLVCDBK-GFCCVEGCSA-N
MW265.14 g/mol
LogP2.77
Rot. Bonds2

About (S)-(5-fluoro-2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine

(S)-(5-fluoro-2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (PubChem CID 171191382) has the molecular formula C14H21BFNO2 and a molecular weight of 265.14 g/mol. Its IUPAC name is (S)-(5-fluoro-2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.

Molecular Properties

Compound Name(S)-(5-fluoro-2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
PubChem CID171191382
Molecular FormulaC14H21BFNO2
Molecular Weight265.14 g/mol
Exact Mass265.16
IUPAC Name(S)-(5-fluoro-2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCc1ccc(F)cc1[C@@H](N)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H21BFNO2/c1-9-6-7-10(16)8-11(9)12(17)15-18-13(2,3)14(4,5)19-15/h6-8,12H,17H2,1-5H3/t12-/m1/s1
InChIKeyKZMBNUMPLVCDBK-GFCCVEGCSA-N
XLogP2.77
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.14
LogP ≤ 52.77
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

(R)-(3-bromo-4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191039
(S)-[2-fluoro-5-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191470
2-fluoro-1-(5-fluoro-2-methylphenyl)ethanamine
CID 130059756
1-(5-fluoro-2-methylphenyl)-2-methylpropan-1-amine
CID 60730207
(S)-[4-chloro-2-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191435
(1R,2S)-2-amino-1-(5-fluoro-2-methylphenyl)propan-1-ol
CID 130864158
2-amino-1-(5-fluoro-2-methylphenyl)propan-1-ol
CID 84659101
1-(5-fluoro-2-methylphenyl)propan-1-amine;hydrochloride
CID 138110336
(1R)-1-(5-fluoro-2-methylphenyl)ethane-1,2-diamine;hydrochloride
CID 66517054
(R)-(2-bromo-5-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191036
(5-fluoro-2-methylphenyl)-(2,2,5,5-tetramethyloxolan-3-yl)methanamine
CID 114622974
(S)-(4-methoxy-3-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191543

Frequently Asked Questions

What is the IUPAC name of (S)-(5-fluoro-2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The IUPAC name of (S)-(5-fluoro-2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (CID 171191382) is (S)-(5-fluoro-2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.
What is the SMILES notation for (S)-(5-fluoro-2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The canonical SMILES for (S)-(5-fluoro-2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is Cc1ccc(F)cc1[C@@H](N)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (S)-(5-fluoro-2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The InChIKey is KZMBNUMPLVCDBK-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H21BFNO2/c1-9-6-7-10(16)8-11(9)12(17)15-18-13(2,3)14(4,5)19-15/h6-8,12H,17H2,1-5H3/t12-/m1/s1.
What are the key properties of (S)-(5-fluoro-2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
(S)-(5-fluoro-2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine has a molecular weight of 265.14 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(5-fluoro-2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is sourced from PubChem (CID 171191382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).