4-bromo-2-nitro-5-(trifluoromethyl)aniline;4-bromo-5-(trifluoromethyl)benzene-1,2-diamine;dichlorotin

C14H10Br2Cl2F6N4O2Sn — CID 161112534

IUPAC4-bromo-2-nitro-5-(trifluoromethyl)aniline;4-bromo-5-(trifluoromethyl)benzene-1,2-diamine;dichlorotin
SMILESCl[Sn]Cl.Nc1cc(Br)c(C(F)(F)F)cc1N.Nc1cc(C(F)(F)F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C7H4BrF3N2O2.C7H6BrF3N2.2ClH.Sn/c8-4-2-6(13(14)15)5(12)1-3(4)7(9,10)11;8-4-2-6(13)5(12)1-3(4)7(9,10)11;;;/h1-2H,12H2;1-2H,12-13H2;2*1H;/q;;;;+2/p-2
InChIKeyUJWQKUKTNGSWSY-UHFFFAOYSA-L
MW729.67 g/mol
LogP6.59
Rot. Bonds1

About 4-bromo-2-nitro-5-(trifluoromethyl)aniline;4-bromo-5-(trifluoromethyl)benzene-1,2-diamine;dichlorotin

4-bromo-2-nitro-5-(trifluoromethyl)aniline;4-bromo-5-(trifluoromethyl)benzene-1,2-diamine;dichlorotin (PubChem CID 161112534) has the molecular formula C14H10Br2Cl2F6N4O2Sn and a molecular weight of 729.67 g/mol. Its IUPAC name is 4-bromo-2-nitro-5-(trifluoromethyl)aniline;4-bromo-5-(trifluoromethyl)benzene-1,2-diamine;dichlorotin.

Molecular Properties

Compound Name4-bromo-2-nitro-5-(trifluoromethyl)aniline;4-bromo-5-(trifluoromethyl)benzene-1,2-diamine;dichlorotin
PubChem CID161112534
Molecular FormulaC14H10Br2Cl2F6N4O2Sn
Molecular Weight729.67 g/mol
Exact Mass727.75
IUPAC Name4-bromo-2-nitro-5-(trifluoromethyl)aniline;4-bromo-5-(trifluoromethyl)benzene-1,2-diamine;dichlorotin
SMILESCl[Sn]Cl.Nc1cc(Br)c(C(F)(F)F)cc1N.Nc1cc(C(F)(F)F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C7H4BrF3N2O2.C7H6BrF3N2.2ClH.Sn/c8-4-2-6(13(14)15)5(12)1-3(4)7(9,10)11;8-4-2-6(13)5(12)1-3(4)7(9,10)11;;;/h1-2H,12H2;1-2H,12-13H2;2*1H;/q;;;;+2/p-2
InChIKeyUJWQKUKTNGSWSY-UHFFFAOYSA-L
XLogP6.59
TPSA121.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.67
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-nitro-5-(trifluoromethyl)phenol
CID 86727299
[4-bromo-2-nitro-5-(trifluoromethyl)phenyl]methanamine
CID 171011832
4-nitro-2,5-bis(trifluoromethyl)aniline
CID 121234795
5-bromo-N-methyl-2-nitro-4-(trifluoromethyl)aniline
CID 170917565
5-bromo-2-chloro-4-(trifluoromethyl)aniline
CID 121227632
4-amino-2-bromo-5-nitrobenzonitrile
CID 121229215
4-fluoro-5-nitro-2-(trifluoromethyl)aniline
CID 131316760
2-bromo-5-fluoro-4-nitroaniline
CID 57488513
2-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]acetonitrile
CID 53403678
2-bromo-6-nitro-3-(trifluoromethyl)aniline
CID 131372104
3-chloro-2-methyl-6-nitro-4-(trifluoromethyl)aniline
CID 89226929
1-bromo-2,4,5-trinitrobenzene
CID 13333986

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-5-(trifluoromethyl)aniline;4-bromo-5-(trifluoromethyl)benzene-1,2-diamine;dichlorotin?
The IUPAC name of 4-bromo-2-nitro-5-(trifluoromethyl)aniline;4-bromo-5-(trifluoromethyl)benzene-1,2-diamine;dichlorotin (CID 161112534) is 4-bromo-2-nitro-5-(trifluoromethyl)aniline;4-bromo-5-(trifluoromethyl)benzene-1,2-diamine;dichlorotin.
What is the SMILES notation for 4-bromo-2-nitro-5-(trifluoromethyl)aniline;4-bromo-5-(trifluoromethyl)benzene-1,2-diamine;dichlorotin?
The canonical SMILES for 4-bromo-2-nitro-5-(trifluoromethyl)aniline;4-bromo-5-(trifluoromethyl)benzene-1,2-diamine;dichlorotin is Cl[Sn]Cl.Nc1cc(Br)c(C(F)(F)F)cc1N.Nc1cc(C(F)(F)F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-nitro-5-(trifluoromethyl)aniline;4-bromo-5-(trifluoromethyl)benzene-1,2-diamine;dichlorotin?
The InChIKey is UJWQKUKTNGSWSY-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H4BrF3N2O2.C7H6BrF3N2.2ClH.Sn/c8-4-2-6(13(14)15)5(12)1-3(4)7(9,10)11;8-4-2-6(13)5(12)1-3(4)7(9,10)11;;;/h1-2H,12H2;1-2H,12-13H2;2*1H;/q;;;;+2/p-2.
What are the key properties of 4-bromo-2-nitro-5-(trifluoromethyl)aniline;4-bromo-5-(trifluoromethyl)benzene-1,2-diamine;dichlorotin?
4-bromo-2-nitro-5-(trifluoromethyl)aniline;4-bromo-5-(trifluoromethyl)benzene-1,2-diamine;dichlorotin has a molecular weight of 729.67 g/mol, XLogP of 6.59, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-5-(trifluoromethyl)aniline;4-bromo-5-(trifluoromethyl)benzene-1,2-diamine;dichlorotin is sourced from PubChem (CID 161112534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).