trans-(1R,2R)-2-N-(2-fluoro-5-methoxy-4-nitrophenyl)cyclohexane-1,2-diamine

C13H18FN3O3 — CID 107260556

IUPACtrans-(1R,2R)-2-N-(2-fluoro-5-methoxy-4-nitrophenyl)cyclohexane-1,2-diamine
SMILESCOc1cc(N[C@@H]2CCCC[C@H]2N)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18FN3O3/c1-20-13-7-11(8(14)6-12(13)17(18)19)16-10-5-3-2-4-9(10)15/h6-7,9-10,16H,2-5,15H2,1H3/t9-,10-/m1/s1
InChIKeyKYFOBASAUHFKOO-NXEZZACHSA-N
MW283.30 g/mol
LogP2.42
Rot. Bonds4

About trans-(1R,2R)-2-N-(2-fluoro-5-methoxy-4-nitrophenyl)cyclohexane-1,2-diamine

trans-(1R,2R)-2-N-(2-fluoro-5-methoxy-4-nitrophenyl)cyclohexane-1,2-diamine (PubChem CID 107260556) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is trans-(1R,2R)-2-N-(2-fluoro-5-methoxy-4-nitrophenyl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-2-N-(2-fluoro-5-methoxy-4-nitrophenyl)cyclohexane-1,2-diamine
PubChem CID107260556
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Nametrans-(1R,2R)-2-N-(2-fluoro-5-methoxy-4-nitrophenyl)cyclohexane-1,2-diamine
SMILESCOc1cc(N[C@@H]2CCCC[C@H]2N)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18FN3O3/c1-20-13-7-11(8(14)6-12(13)17(18)19)16-10-5-3-2-4-9(10)15/h6-7,9-10,16H,2-5,15H2,1H3/t9-,10-/m1/s1
InChIKeyKYFOBASAUHFKOO-NXEZZACHSA-N
XLogP2.42
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-N-(4-fluoro-5-methoxy-2-nitrophenyl)cyclohexane-1,2-diamine
CID 63597632
N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methylpiperidin-3-amine
CID 107260546
N-(4,4-dimethylcyclohexyl)-2-fluoro-5-methoxy-4-nitroaniline
CID 107260322
1-N-(4-bromo-5-fluoro-2-nitrophenyl)cycloheptane-1,2-diamine
CID 66112453
2-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]cyclopentan-1-ol
CID 103867526
cis-(1R,2S)-2-N-(2,4-dinitrophenyl)cyclohexane-1,2-diamine
CID 40507750
2-fluoro-5-methoxy-N-(1-methylcyclobutyl)-4-nitroaniline
CID 107260383
trans-(1R,2R)-2-N-(3-fluoro-2-nitrophenyl)cyclohexane-1,2-diamine
CID 93454050
trans-(1R,2R)-2-N-(2-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
CID 93453752
2-N-(2-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
CID 54905535
2-fluoro-5-methoxy-4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
CID 107260550
1-N-(2-methyl-3-nitrophenyl)cycloheptane-1,2-diamine
CID 55167647

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-N-(2-fluoro-5-methoxy-4-nitrophenyl)cyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-2-N-(2-fluoro-5-methoxy-4-nitrophenyl)cyclohexane-1,2-diamine (CID 107260556) is trans-(1R,2R)-2-N-(2-fluoro-5-methoxy-4-nitrophenyl)cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-2-N-(2-fluoro-5-methoxy-4-nitrophenyl)cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-2-N-(2-fluoro-5-methoxy-4-nitrophenyl)cyclohexane-1,2-diamine is COc1cc(N[C@@H]2CCCC[C@H]2N)c(F)cc1[N+](=O)[O-].
What is the InChIKey of trans-(1R,2R)-2-N-(2-fluoro-5-methoxy-4-nitrophenyl)cyclohexane-1,2-diamine?
The InChIKey is KYFOBASAUHFKOO-NXEZZACHSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-20-13-7-11(8(14)6-12(13)17(18)19)16-10-5-3-2-4-9(10)15/h6-7,9-10,16H,2-5,15H2,1H3/t9-,10-/m1/s1.
What are the key properties of trans-(1R,2R)-2-N-(2-fluoro-5-methoxy-4-nitrophenyl)cyclohexane-1,2-diamine?
trans-(1R,2R)-2-N-(2-fluoro-5-methoxy-4-nitrophenyl)cyclohexane-1,2-diamine has a molecular weight of 283.30 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-N-(2-fluoro-5-methoxy-4-nitrophenyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 107260556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).