trans-(1R,2R)-2-N-(3-fluoro-2-nitrophenyl)cyclohexane-1,2-diamine

C12H16FN3O2 — CID 93454050

IUPACtrans-(1R,2R)-2-N-(3-fluoro-2-nitrophenyl)cyclohexane-1,2-diamine
SMILESN[C@@H]1CCCC[C@H]1Nc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O2/c13-8-4-3-7-11(12(8)16(17)18)15-10-6-2-1-5-9(10)14/h3-4,7,9-10,15H,1-2,5-6,14H2/t9-,10-/m1/s1
InChIKeyYUXRTWCGJGMCCY-NXEZZACHSA-N
MW253.28 g/mol
LogP2.42
Rot. Bonds3

About trans-(1R,2R)-2-N-(3-fluoro-2-nitrophenyl)cyclohexane-1,2-diamine

trans-(1R,2R)-2-N-(3-fluoro-2-nitrophenyl)cyclohexane-1,2-diamine (PubChem CID 93454050) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is trans-(1R,2R)-2-N-(3-fluoro-2-nitrophenyl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-2-N-(3-fluoro-2-nitrophenyl)cyclohexane-1,2-diamine
PubChem CID93454050
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Nametrans-(1R,2R)-2-N-(3-fluoro-2-nitrophenyl)cyclohexane-1,2-diamine
SMILESN[C@@H]1CCCC[C@H]1Nc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O2/c13-8-4-3-7-11(12(8)16(17)18)15-10-6-2-1-5-9(10)14/h3-4,7,9-10,15H,1-2,5-6,14H2/t9-,10-/m1/s1
InChIKeyYUXRTWCGJGMCCY-NXEZZACHSA-N
XLogP2.42
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 52.42
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

2-(3-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 64815498
cis-(1S,2R)-2-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxamide
CID 97236990
1-N-(2-methyl-3-nitrophenyl)cycloheptane-1,2-diamine
CID 55167647
1-N-(4-bromo-5-fluoro-2-nitrophenyl)cycloheptane-1,2-diamine
CID 66112453
1-N-(2,6-difluorophenyl)cyclopentane-1,2-diamine
CID 102571496
N-(3-fluoro-2-nitrophenyl)piperidin-4-amine;hydrochloride
CID 53255785
trans-(1R,2R)-2-N-(2-fluoro-5-methoxy-4-nitrophenyl)cyclohexane-1,2-diamine
CID 107260556
N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitroaniline
CID 61397699
cis-(1R,2S)-2-N-(2,4-dinitrophenyl)cyclohexane-1,2-diamine
CID 40507750
2-N-(4-fluoro-5-methoxy-2-nitrophenyl)cyclohexane-1,2-diamine
CID 63597632
trans-(1R,2R)-2-N-(2-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
CID 93453752
trans-(1R,2R)-2-N-(2-methyl-6-nitrophenyl)cyclohexane-1,2-diamine
CID 102738826

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-N-(3-fluoro-2-nitrophenyl)cyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-2-N-(3-fluoro-2-nitrophenyl)cyclohexane-1,2-diamine (CID 93454050) is trans-(1R,2R)-2-N-(3-fluoro-2-nitrophenyl)cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-2-N-(3-fluoro-2-nitrophenyl)cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-2-N-(3-fluoro-2-nitrophenyl)cyclohexane-1,2-diamine is N[C@@H]1CCCC[C@H]1Nc1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of trans-(1R,2R)-2-N-(3-fluoro-2-nitrophenyl)cyclohexane-1,2-diamine?
The InChIKey is YUXRTWCGJGMCCY-NXEZZACHSA-N. The full InChI is InChI=1S/C12H16FN3O2/c13-8-4-3-7-11(12(8)16(17)18)15-10-6-2-1-5-9(10)14/h3-4,7,9-10,15H,1-2,5-6,14H2/t9-,10-/m1/s1.
What are the key properties of trans-(1R,2R)-2-N-(3-fluoro-2-nitrophenyl)cyclohexane-1,2-diamine?
trans-(1R,2R)-2-N-(3-fluoro-2-nitrophenyl)cyclohexane-1,2-diamine has a molecular weight of 253.28 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-N-(3-fluoro-2-nitrophenyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 93454050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).