4-[(1S)-1-aminoethyl]-2-bromo-N-(2,2-difluoroethyl)-N-methylaniline

C11H15BrF2N2 — CID 104870977

IUPAC4-[(1S)-1-aminoethyl]-2-bromo-N-(2,2-difluoroethyl)-N-methylaniline
SMILESC[C@H](N)c1ccc(N(C)CC(F)F)c(Br)c1
InChIInChI=1S/C11H15BrF2N2/c1-7(15)8-3-4-10(9(12)5-8)16(2)6-11(13)14/h3-5,7,11H,6,15H2,1-2H3/t7-/m0/s1
InChIKeyWCFCLEBHGMKDPH-ZETCQYMHSA-N
MW293.16 g/mol
LogP3.17
Rot. Bonds4

About 4-[(1S)-1-aminoethyl]-2-bromo-N-(2,2-difluoroethyl)-N-methylaniline

4-[(1S)-1-aminoethyl]-2-bromo-N-(2,2-difluoroethyl)-N-methylaniline (PubChem CID 104870977) has the molecular formula C11H15BrF2N2 and a molecular weight of 293.16 g/mol. Its IUPAC name is 4-[(1S)-1-aminoethyl]-2-bromo-N-(2,2-difluoroethyl)-N-methylaniline.

Molecular Properties

Compound Name4-[(1S)-1-aminoethyl]-2-bromo-N-(2,2-difluoroethyl)-N-methylaniline
PubChem CID104870977
Molecular FormulaC11H15BrF2N2
Molecular Weight293.16 g/mol
Exact Mass292.04
IUPAC Name4-[(1S)-1-aminoethyl]-2-bromo-N-(2,2-difluoroethyl)-N-methylaniline
SMILESC[C@H](N)c1ccc(N(C)CC(F)F)c(Br)c1
InChIInChI=1S/C11H15BrF2N2/c1-7(15)8-3-4-10(9(12)5-8)16(2)6-11(13)14/h3-5,7,11H,6,15H2,1-2H3/t7-/m0/s1
InChIKeyWCFCLEBHGMKDPH-ZETCQYMHSA-N
XLogP3.17
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[(1R)-1-aminoethyl]-2-bromo-N-methylanilino]-3-methoxypropan-2-ol
CID 55188528
2-[4-(1-aminoethyl)-2-bromo-N-methylanilino]ethanol
CID 62909377
N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63694904
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(2-phenylethyl)aniline
CID 79009092
4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-(2-methylprop-2-enyl)aniline
CID 104868601
4-(1-aminoethyl)-2-bromo-N-butan-2-yl-N-methylaniline
CID 62908844
4-(1-aminoethyl)-2-bromo-N-[(2-bromophenyl)methyl]-N-methylaniline
CID 63534132
4-[(1S)-1-aminoethyl]-2-bromo-N-[(4-chlorophenyl)methyl]-N-methylaniline
CID 63532832
4-(1-aminoethyl)-2-bromo-N-[(2-fluorophenyl)methyl]-N-methylaniline
CID 62910058
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(pyridin-4-ylmethyl)aniline
CID 78934605
4-[(1S)-1-aminoethyl]-2-bromo-N-(2-ethoxyethyl)-N-methylaniline
CID 81055137
4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-(pyridin-4-ylmethyl)aniline
CID 55190467

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoethyl]-2-bromo-N-(2,2-difluoroethyl)-N-methylaniline?
The IUPAC name of 4-[(1S)-1-aminoethyl]-2-bromo-N-(2,2-difluoroethyl)-N-methylaniline (CID 104870977) is 4-[(1S)-1-aminoethyl]-2-bromo-N-(2,2-difluoroethyl)-N-methylaniline.
What is the SMILES notation for 4-[(1S)-1-aminoethyl]-2-bromo-N-(2,2-difluoroethyl)-N-methylaniline?
The canonical SMILES for 4-[(1S)-1-aminoethyl]-2-bromo-N-(2,2-difluoroethyl)-N-methylaniline is C[C@H](N)c1ccc(N(C)CC(F)F)c(Br)c1.
What is the InChIKey of 4-[(1S)-1-aminoethyl]-2-bromo-N-(2,2-difluoroethyl)-N-methylaniline?
The InChIKey is WCFCLEBHGMKDPH-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H15BrF2N2/c1-7(15)8-3-4-10(9(12)5-8)16(2)6-11(13)14/h3-5,7,11H,6,15H2,1-2H3/t7-/m0/s1.
What are the key properties of 4-[(1S)-1-aminoethyl]-2-bromo-N-(2,2-difluoroethyl)-N-methylaniline?
4-[(1S)-1-aminoethyl]-2-bromo-N-(2,2-difluoroethyl)-N-methylaniline has a molecular weight of 293.16 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminoethyl]-2-bromo-N-(2,2-difluoroethyl)-N-methylaniline is sourced from PubChem (CID 104870977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).