N-[4-(trifluoromethyl)phenyl]-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline

C18H19BF3NO2 — CID 169108310

IUPACN-[4-(trifluoromethyl)phenyl]-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1OB(c2ccccc2Nc2ccc(C(F)(F)F)cc2)OC1(C)C
InChIInChI=1S/C18H19BF3NO2/c1-12-17(2,3)25-19(24-12)15-6-4-5-7-16(15)23-14-10-8-13(9-11-14)18(20,21)22/h4-12,23H,1-3H3
InChIKeyOPDINNRQUDQGMN-UHFFFAOYSA-N
MW349.16 g/mol
LogP4.36
Rot. Bonds3

About N-[4-(trifluoromethyl)phenyl]-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline

N-[4-(trifluoromethyl)phenyl]-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 169108310) has the molecular formula C18H19BF3NO2 and a molecular weight of 349.16 g/mol. Its IUPAC name is N-[4-(trifluoromethyl)phenyl]-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound NameN-[4-(trifluoromethyl)phenyl]-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID169108310
Molecular FormulaC18H19BF3NO2
Molecular Weight349.16 g/mol
Exact Mass349.15
IUPAC NameN-[4-(trifluoromethyl)phenyl]-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1OB(c2ccccc2Nc2ccc(C(F)(F)F)cc2)OC1(C)C
InChIInChI=1S/C18H19BF3NO2/c1-12-17(2,3)25-19(24-12)15-6-4-5-7-16(15)23-14-10-8-13(9-11-14)18(20,21)22/h4-12,23H,1-3H3
InChIKeyOPDINNRQUDQGMN-UHFFFAOYSA-N
XLogP4.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 54.36
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

2-[5-(2-methyloxiran-2-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 146885562
ethane;4-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 144664157
2-(2-bromoethynyl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 143581893
[2-[4-(trifluoromethyl)anilino]phenyl]methanediol
CID 166685653
2-(1,1-dichloroprop-1-en-2-yl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 11617162
2-(1-nitrosoethyl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 91021616
2-[4-(trifluoromethyl)anilino]benzamide
CID 71461991
ethane;4,4,5-trimethyl-2-(2-methyl-3-nitrophenyl)-1,3,2-dioxaborolane
CID 143293164
2-(4-bromophenyl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 169108707
1-[4-[2-[4-(trifluoromethyl)anilino]phenyl]phenyl]ethanol
CID 169108594
1-N,3-N,5-N-tris[2-[4-(trifluoromethyl)anilino]phenyl]benzene-1,3,5-tricarboxamide
CID 90291612
2-ethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide
CID 132937327

Frequently Asked Questions

What is the IUPAC name of N-[4-(trifluoromethyl)phenyl]-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of N-[4-(trifluoromethyl)phenyl]-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 169108310) is N-[4-(trifluoromethyl)phenyl]-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for N-[4-(trifluoromethyl)phenyl]-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for N-[4-(trifluoromethyl)phenyl]-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1OB(c2ccccc2Nc2ccc(C(F)(F)F)cc2)OC1(C)C.
What is the InChIKey of N-[4-(trifluoromethyl)phenyl]-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is OPDINNRQUDQGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BF3NO2/c1-12-17(2,3)25-19(24-12)15-6-4-5-7-16(15)23-14-10-8-13(9-11-14)18(20,21)22/h4-12,23H,1-3H3.
What are the key properties of N-[4-(trifluoromethyl)phenyl]-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline?
N-[4-(trifluoromethyl)phenyl]-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 349.16 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethyl)phenyl]-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 169108310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).