2-[(1S)-1-amino-3,3-difluoropropyl]-4,6-dibromoaniline;hydrochloride

C9H11Br2ClF2N2 — CID 171312845

IUPAC2-[(1S)-1-amino-3,3-difluoropropyl]-4,6-dibromoaniline;hydrochloride
SMILESCl.Nc1c(Br)cc(Br)cc1[C@@H](N)CC(F)F
InChIInChI=1S/C9H10Br2F2N2.ClH/c10-4-1-5(7(14)3-8(12)13)9(15)6(11)2-4;/h1-2,7-8H,3,14-15H2;1H/t7-;/m0./s1
InChIKeyMWMOCOCBDJQLOW-FJXQXJEOSA-N
MW380.46 g/mol
LogP3.87
Rot. Bonds3

About 2-[(1S)-1-amino-3,3-difluoropropyl]-4,6-dibromoaniline;hydrochloride

2-[(1S)-1-amino-3,3-difluoropropyl]-4,6-dibromoaniline;hydrochloride (PubChem CID 171312845) has the molecular formula C9H11Br2ClF2N2 and a molecular weight of 380.46 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3,3-difluoropropyl]-4,6-dibromoaniline;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-3,3-difluoropropyl]-4,6-dibromoaniline;hydrochloride
PubChem CID171312845
Molecular FormulaC9H11Br2ClF2N2
Molecular Weight380.46 g/mol
Exact Mass377.89
IUPAC Name2-[(1S)-1-amino-3,3-difluoropropyl]-4,6-dibromoaniline;hydrochloride
SMILESCl.Nc1c(Br)cc(Br)cc1[C@@H](N)CC(F)F
InChIInChI=1S/C9H10Br2F2N2.ClH/c10-4-1-5(7(14)3-8(12)13)9(15)6(11)2-4;/h1-2,7-8H,3,14-15H2;1H/t7-;/m0./s1
InChIKeyMWMOCOCBDJQLOW-FJXQXJEOSA-N
XLogP3.87
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-aminopropyl]-4,6-dibromoaniline
CID 130700951
(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
2-[(1S)-1-amino-2,2-difluoroethyl]-4,6-dibromoaniline
CID 131035663
(1S)-1-(2-amino-3,5-dibromophenyl)pentane-1,5-diamine;hydrochloride
CID 171218992
(1R)-1-(2-amino-3,5-dibromophenyl)butane-1,4-diamine
CID 171199462
(1R)-1-(3,5-dibromophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313945
2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromoaniline;hydrochloride
CID 171219014
ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)propanoate;hydrochloride
CID 171219035
2-[(1S)-1-aminopent-4-enyl]-4,6-dibromoaniline
CID 171219023
(1S)-1-(4-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313079
(1S)-1-(5-bromo-2-methoxyphenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171312925

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3,3-difluoropropyl]-4,6-dibromoaniline;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-3,3-difluoropropyl]-4,6-dibromoaniline;hydrochloride (CID 171312845) is 2-[(1S)-1-amino-3,3-difluoropropyl]-4,6-dibromoaniline;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-3,3-difluoropropyl]-4,6-dibromoaniline;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-3,3-difluoropropyl]-4,6-dibromoaniline;hydrochloride is Cl.Nc1c(Br)cc(Br)cc1[C@@H](N)CC(F)F.
What is the InChIKey of 2-[(1S)-1-amino-3,3-difluoropropyl]-4,6-dibromoaniline;hydrochloride?
The InChIKey is MWMOCOCBDJQLOW-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H10Br2F2N2.ClH/c10-4-1-5(7(14)3-8(12)13)9(15)6(11)2-4;/h1-2,7-8H,3,14-15H2;1H/t7-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-3,3-difluoropropyl]-4,6-dibromoaniline;hydrochloride?
2-[(1S)-1-amino-3,3-difluoropropyl]-4,6-dibromoaniline;hydrochloride has a molecular weight of 380.46 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-3,3-difluoropropyl]-4,6-dibromoaniline;hydrochloride is sourced from PubChem (CID 171312845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).