2-[(1S)-1-amino-2,2-difluoroethyl]-4,6-dibromoaniline

C8H8Br2F2N2 — CID 131035663

IUPAC2-[(1S)-1-amino-2,2-difluoroethyl]-4,6-dibromoaniline
SMILESNc1c(Br)cc(Br)cc1[C@H](N)C(F)F
InChIInChI=1S/C8H8Br2F2N2/c9-3-1-4(7(14)8(11)12)6(13)5(10)2-3/h1-2,7-8H,13-14H2/t7-/m0/s1
InChIKeyZZKQASVLRXLCJZ-ZETCQYMHSA-N
MW329.97 g/mol
LogP3.06
Rot. Bonds2

About 2-[(1S)-1-amino-2,2-difluoroethyl]-4,6-dibromoaniline

2-[(1S)-1-amino-2,2-difluoroethyl]-4,6-dibromoaniline (PubChem CID 131035663) has the molecular formula C8H8Br2F2N2 and a molecular weight of 329.97 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2-difluoroethyl]-4,6-dibromoaniline.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2-difluoroethyl]-4,6-dibromoaniline
PubChem CID131035663
Molecular FormulaC8H8Br2F2N2
Molecular Weight329.97 g/mol
Exact Mass327.90
IUPAC Name2-[(1S)-1-amino-2,2-difluoroethyl]-4,6-dibromoaniline
SMILESNc1c(Br)cc(Br)cc1[C@H](N)C(F)F
InChIInChI=1S/C8H8Br2F2N2/c9-3-1-4(7(14)8(11)12)6(13)5(10)2-3/h1-2,7-8H,13-14H2/t7-/m0/s1
InChIKeyZZKQASVLRXLCJZ-ZETCQYMHSA-N
XLogP3.06
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.97
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[(1S)-1-amino-2,2-difluoroethyl]-4,6-dibromoaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S)-1-amino-3,3-difluoropropyl]-4,6-dibromoaniline;hydrochloride
CID 171312845
2-[(1S)-1-aminopropyl]-4,6-dibromoaniline
CID 130700951
2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromoaniline;hydrochloride
CID 171219014
(3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropan-1-ol
CID 171246073
(1R)-1-(2-amino-3,5-dibromophenyl)butane-1,4-diamine
CID 171199462
(1R)-1-(2-amino-3,5-dibromophenyl)butane-1,4-diamine;hydrochloride
CID 171199463
(3R)-3-amino-3-(2-amino-3,5-dibromophenyl)propanenitrile;hydrochloride
CID 171260301
(1S)-1-(2-amino-3,5-dibromophenyl)pentane-1,5-diamine;hydrochloride
CID 171218992
2-[(1S)-1-aminopent-4-enyl]-4,6-dibromoaniline
CID 171219023
2-[(R)-amino(thiophen-3-yl)methyl]-4,6-dibromoaniline
CID 171219021
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-dibromoaniline
CID 171246069
ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)propanoate;hydrochloride
CID 171219035

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2-difluoroethyl]-4,6-dibromoaniline?
The IUPAC name of 2-[(1S)-1-amino-2,2-difluoroethyl]-4,6-dibromoaniline (CID 131035663) is 2-[(1S)-1-amino-2,2-difluoroethyl]-4,6-dibromoaniline.
What is the SMILES notation for 2-[(1S)-1-amino-2,2-difluoroethyl]-4,6-dibromoaniline?
The canonical SMILES for 2-[(1S)-1-amino-2,2-difluoroethyl]-4,6-dibromoaniline is Nc1c(Br)cc(Br)cc1[C@H](N)C(F)F.
What is the InChIKey of 2-[(1S)-1-amino-2,2-difluoroethyl]-4,6-dibromoaniline?
The InChIKey is ZZKQASVLRXLCJZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H8Br2F2N2/c9-3-1-4(7(14)8(11)12)6(13)5(10)2-3/h1-2,7-8H,13-14H2/t7-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-2,2-difluoroethyl]-4,6-dibromoaniline?
2-[(1S)-1-amino-2,2-difluoroethyl]-4,6-dibromoaniline has a molecular weight of 329.97 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2,2-difluoroethyl]-4,6-dibromoaniline is sourced from PubChem (CID 131035663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).