1-N-(4-bromo-5-fluoro-2-nitrophenyl)cycloheptane-1,2-diamine

C13H17BrFN3O2 — CID 66112453

IUPAC1-N-(4-bromo-5-fluoro-2-nitrophenyl)cycloheptane-1,2-diamine
SMILESNC1CCCCCC1Nc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrFN3O2/c14-8-6-13(18(19)20)12(7-9(8)15)17-11-5-3-1-2-4-10(11)16/h6-7,10-11,17H,1-5,16H2
InChIKeyUEEPQXXJPOWZSM-UHFFFAOYSA-N
MW346.20 g/mol
LogP3.57
Rot. Bonds3

About 1-N-(4-bromo-5-fluoro-2-nitrophenyl)cycloheptane-1,2-diamine

1-N-(4-bromo-5-fluoro-2-nitrophenyl)cycloheptane-1,2-diamine (PubChem CID 66112453) has the molecular formula C13H17BrFN3O2 and a molecular weight of 346.20 g/mol. Its IUPAC name is 1-N-(4-bromo-5-fluoro-2-nitrophenyl)cycloheptane-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-bromo-5-fluoro-2-nitrophenyl)cycloheptane-1,2-diamine
PubChem CID66112453
Molecular FormulaC13H17BrFN3O2
Molecular Weight346.20 g/mol
Exact Mass345.05
IUPAC Name1-N-(4-bromo-5-fluoro-2-nitrophenyl)cycloheptane-1,2-diamine
SMILESNC1CCCCCC1Nc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrFN3O2/c14-8-6-13(18(19)20)12(7-9(8)15)17-11-5-3-1-2-4-10(11)16/h6-7,10-11,17H,1-5,16H2
InChIKeyUEEPQXXJPOWZSM-UHFFFAOYSA-N
XLogP3.57
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline
CID 66111259
5-bromo-4-fluoro-N-(2-methylcyclohexyl)-2-nitroaniline
CID 116736905
2-N-(4-fluoro-5-methoxy-2-nitrophenyl)cyclohexane-1,2-diamine
CID 63597632
5-bromo-4-fluoro-N-(2-methylcyclopentyl)-2-nitroaniline
CID 116737141
N-(4-bromo-5-fluoro-2-nitrophenyl)-1,1-dioxothian-4-amine
CID 66109875
trans-(1R,2R)-2-N-(2-fluoro-5-methoxy-4-nitrophenyl)cyclohexane-1,2-diamine
CID 107260556
4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 79111160
cis-(1R,2S)-2-N-(2,4-dinitrophenyl)cyclohexane-1,2-diamine
CID 40507750
N-(5-bromo-4-fluoro-2-nitrophenyl)-2-methylpiperidin-3-amine
CID 114695324
8-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
CID 66212718
trans-(1R,2R)-2-N-(3-fluoro-2-nitrophenyl)cyclohexane-1,2-diamine
CID 93454050
1-N-(2-methyl-3-nitrophenyl)cycloheptane-1,2-diamine
CID 55167647

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-bromo-5-fluoro-2-nitrophenyl)cycloheptane-1,2-diamine?
The IUPAC name of 1-N-(4-bromo-5-fluoro-2-nitrophenyl)cycloheptane-1,2-diamine (CID 66112453) is 1-N-(4-bromo-5-fluoro-2-nitrophenyl)cycloheptane-1,2-diamine.
What is the SMILES notation for 1-N-(4-bromo-5-fluoro-2-nitrophenyl)cycloheptane-1,2-diamine?
The canonical SMILES for 1-N-(4-bromo-5-fluoro-2-nitrophenyl)cycloheptane-1,2-diamine is NC1CCCCCC1Nc1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-N-(4-bromo-5-fluoro-2-nitrophenyl)cycloheptane-1,2-diamine?
The InChIKey is UEEPQXXJPOWZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3O2/c14-8-6-13(18(19)20)12(7-9(8)15)17-11-5-3-1-2-4-10(11)16/h6-7,10-11,17H,1-5,16H2.
What are the key properties of 1-N-(4-bromo-5-fluoro-2-nitrophenyl)cycloheptane-1,2-diamine?
1-N-(4-bromo-5-fluoro-2-nitrophenyl)cycloheptane-1,2-diamine has a molecular weight of 346.20 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-bromo-5-fluoro-2-nitrophenyl)cycloheptane-1,2-diamine is sourced from PubChem (CID 66112453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).