2-bromo-N-(2,2-difluoro-2-phenylethyl)-3-methylaniline

C15H14BrF2N — CID 116789222

IUPAC2-bromo-N-(2,2-difluoro-2-phenylethyl)-3-methylaniline
SMILESCc1cccc(NCC(F)(F)c2ccccc2)c1Br
InChIInChI=1S/C15H14BrF2N/c1-11-6-5-9-13(14(11)16)19-10-15(17,18)12-7-3-2-4-8-12/h2-9,19H,10H2,1H3
InChIKeyVSCRHSWSBNXFSH-UHFFFAOYSA-N
MW326.18 g/mol
LogP4.96
Rot. Bonds4

About 2-bromo-N-(2,2-difluoro-2-phenylethyl)-3-methylaniline

2-bromo-N-(2,2-difluoro-2-phenylethyl)-3-methylaniline (PubChem CID 116789222) has the molecular formula C15H14BrF2N and a molecular weight of 326.18 g/mol. Its IUPAC name is 2-bromo-N-(2,2-difluoro-2-phenylethyl)-3-methylaniline.

Molecular Properties

Compound Name2-bromo-N-(2,2-difluoro-2-phenylethyl)-3-methylaniline
PubChem CID116789222
Molecular FormulaC15H14BrF2N
Molecular Weight326.18 g/mol
Exact Mass325.03
IUPAC Name2-bromo-N-(2,2-difluoro-2-phenylethyl)-3-methylaniline
SMILESCc1cccc(NCC(F)(F)c2ccccc2)c1Br
InChIInChI=1S/C15H14BrF2N/c1-11-6-5-9-13(14(11)16)19-10-15(17,18)12-7-3-2-4-8-12/h2-9,19H,10H2,1H3
InChIKeyVSCRHSWSBNXFSH-UHFFFAOYSA-N
XLogP4.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-N-(2,2-difluoro-2-phenylethyl)aniline
CID 116788759
5-bromo-N-(2,2-difluoro-2-phenylethyl)-2-fluoroaniline
CID 116788850
N-(2,2-difluoro-2-phenylethyl)-2-ethoxyaniline
CID 116788704
4-bromo-2-chloro-N-(2,2-difluoro-2-phenylethyl)aniline
CID 116788818
N-(2,2-difluoro-2-phenylethyl)-2,3,4,5,6-pentafluoroaniline
CID 162537681
N-(2,2-difluoro-2-phenylethyl)-2,3,4-trifluoroaniline
CID 116788722
2-(difluoromethoxy)-N-(2,2-difluoro-2-phenylethyl)aniline
CID 116788816
3-bromo-4-[(2,2-difluoro-2-phenylethyl)amino]benzonitrile
CID 107789820
2-bromo-N-[(1-fluorocyclopropyl)methyl]-3-methylaniline
CID 130644724
2-bromo-6-chloro-N-(2,2-difluoro-2-phenylethyl)-4-fluoroaniline
CID 107611463
(2,2-difluoro-2-phenylethyl)hydrazine
CID 116788671
3-chloro-N-(2,2-difluoro-2-phenylethyl)aniline
CID 116788755

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,2-difluoro-2-phenylethyl)-3-methylaniline?
The IUPAC name of 2-bromo-N-(2,2-difluoro-2-phenylethyl)-3-methylaniline (CID 116789222) is 2-bromo-N-(2,2-difluoro-2-phenylethyl)-3-methylaniline.
What is the SMILES notation for 2-bromo-N-(2,2-difluoro-2-phenylethyl)-3-methylaniline?
The canonical SMILES for 2-bromo-N-(2,2-difluoro-2-phenylethyl)-3-methylaniline is Cc1cccc(NCC(F)(F)c2ccccc2)c1Br.
What is the InChIKey of 2-bromo-N-(2,2-difluoro-2-phenylethyl)-3-methylaniline?
The InChIKey is VSCRHSWSBNXFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2N/c1-11-6-5-9-13(14(11)16)19-10-15(17,18)12-7-3-2-4-8-12/h2-9,19H,10H2,1H3.
What are the key properties of 2-bromo-N-(2,2-difluoro-2-phenylethyl)-3-methylaniline?
2-bromo-N-(2,2-difluoro-2-phenylethyl)-3-methylaniline has a molecular weight of 326.18 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,2-difluoro-2-phenylethyl)-3-methylaniline is sourced from PubChem (CID 116789222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).