2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanamine

C18H21BF3NO2 — CID 145001752

IUPAC2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanamine
SMILESCC1(C)OB(c2ccc(C(N)C(F)(F)F)c3ccccc23)OC1(C)C
InChIInChI=1S/C18H21BF3NO2/c1-16(2)17(3,4)25-19(24-16)14-10-9-13(15(23)18(20,21)22)11-7-5-6-8-12(11)14/h5-10,15H,23H2,1-4H3
InChIKeyPZESFHQKYCDROX-UHFFFAOYSA-N
MW351.18 g/mol
LogP3.70
Rot. Bonds2

About 2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanamine

2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanamine (PubChem CID 145001752) has the molecular formula C18H21BF3NO2 and a molecular weight of 351.18 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanamine
PubChem CID145001752
Molecular FormulaC18H21BF3NO2
Molecular Weight351.18 g/mol
Exact Mass351.16
IUPAC Name2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanamine
SMILESCC1(C)OB(c2ccc(C(N)C(F)(F)F)c3ccccc23)OC1(C)C
InChIInChI=1S/C18H21BF3NO2/c1-16(2)17(3,4)25-19(24-16)14-10-9-13(15(23)18(20,21)22)11-7-5-6-8-12(11)14/h5-10,15H,23H2,1-4H3
InChIKeyPZESFHQKYCDROX-UHFFFAOYSA-N
XLogP3.70
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 53.70
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

(1R)-2,2,2-trifluoro-1-(4-methoxynaphthalen-1-yl)ethanamine
CID 29081387
2-[4-(2,6-difluorophenyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153474188
(1R)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
CID 99774998
2-[4-(bromomethyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56776826
4,4,5,5-tetramethyl-2-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 140877116
2-[4-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 165431042
methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate
CID 22171326
(2R)-2-amino-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
CID 99774994
4,4,5,5-tetramethyl-2-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-1,3,2-dioxaborolane
CID 164569154
1-N,1-N,8-N,8-N-tetramethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1,8-diamine
CID 56924972
4,4,5,5-tetramethyl-2-(5-naphthalen-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 176598740
2-[10-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)perylen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 144746268

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanamine (CID 145001752) is 2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanamine is CC1(C)OB(c2ccc(C(N)C(F)(F)F)c3ccccc23)OC1(C)C.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanamine?
The InChIKey is PZESFHQKYCDROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BF3NO2/c1-16(2)17(3,4)25-19(24-16)14-10-9-13(15(23)18(20,21)22)11-7-5-6-8-12(11)14/h5-10,15H,23H2,1-4H3.
What are the key properties of 2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanamine?
2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanamine has a molecular weight of 351.18 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethanamine is sourced from PubChem (CID 145001752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).