2-[(S)-amino(cyclohexyl)methyl]-4-fluoro-6-nitrophenol

C13H17FN2O3 — CID 171255475

IUPAC2-[(S)-amino(cyclohexyl)methyl]-4-fluoro-6-nitrophenol
SMILESN[C@H](c1cc(F)cc([N+](=O)[O-])c1O)C1CCCCC1
InChIInChI=1S/C13H17FN2O3/c14-9-6-10(13(17)11(7-9)16(18)19)12(15)8-4-2-1-3-5-8/h6-8,12,17H,1-5,15H2/t12-/m0/s1
InChIKeyHHYKLOSOTOQNQS-LBPRGKRZSA-N
MW268.29 g/mol
LogP3.02
Rot. Bonds3

About 2-[(S)-amino(cyclohexyl)methyl]-4-fluoro-6-nitrophenol

2-[(S)-amino(cyclohexyl)methyl]-4-fluoro-6-nitrophenol (PubChem CID 171255475) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[(S)-amino(cyclohexyl)methyl]-4-fluoro-6-nitrophenol.

Molecular Properties

Compound Name2-[(S)-amino(cyclohexyl)methyl]-4-fluoro-6-nitrophenol
PubChem CID171255475
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-[(S)-amino(cyclohexyl)methyl]-4-fluoro-6-nitrophenol
SMILESN[C@H](c1cc(F)cc([N+](=O)[O-])c1O)C1CCCCC1
InChIInChI=1S/C13H17FN2O3/c14-9-6-10(13(17)11(7-9)16(18)19)12(15)8-4-2-1-3-5-8/h6-8,12,17H,1-5,15H2/t12-/m0/s1
InChIKeyHHYKLOSOTOQNQS-LBPRGKRZSA-N
XLogP3.02
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

3-[(S)-amino(cyclohexyl)methyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171255816
2-amino-6-[(S)-amino(cyclohexyl)methyl]-4-fluorophenol
CID 171253920
(R)-cyclobutyl-(4-fluoro-2-nitrophenyl)methanamine;hydrochloride
CID 171206077
(S)-cyclobutyl-(5-fluoro-2-nitrophenyl)methanamine;hydrochloride
CID 171225599
2-[(S)-amino(cyclohexyl)methyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171224995
2-[(R)-amino(cyclohexyl)methyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171205422
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluoro-6-nitrophenol
CID 66511647
5-[(R)-amino(cyclopentyl)methyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171200370
(1R,2S)-2-amino-1-cyclohexyl-2-(4-fluoro-2-nitrophenyl)ethanol
CID 171268416
2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-fluoro-6-nitrophenol
CID 171299290
(S)-cyclopropyl-(4-fluoro-2-nitrophenyl)methanamine;hydrochloride
CID 171225655
2-[(S)-amino(cyclohexyl)methyl]-4-fluoro-6-methoxyphenol;hydrochloride
CID 171256025

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(cyclohexyl)methyl]-4-fluoro-6-nitrophenol?
The IUPAC name of 2-[(S)-amino(cyclohexyl)methyl]-4-fluoro-6-nitrophenol (CID 171255475) is 2-[(S)-amino(cyclohexyl)methyl]-4-fluoro-6-nitrophenol.
What is the SMILES notation for 2-[(S)-amino(cyclohexyl)methyl]-4-fluoro-6-nitrophenol?
The canonical SMILES for 2-[(S)-amino(cyclohexyl)methyl]-4-fluoro-6-nitrophenol is N[C@H](c1cc(F)cc([N+](=O)[O-])c1O)C1CCCCC1.
What is the InChIKey of 2-[(S)-amino(cyclohexyl)methyl]-4-fluoro-6-nitrophenol?
The InChIKey is HHYKLOSOTOQNQS-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17FN2O3/c14-9-6-10(13(17)11(7-9)16(18)19)12(15)8-4-2-1-3-5-8/h6-8,12,17H,1-5,15H2/t12-/m0/s1.
What are the key properties of 2-[(S)-amino(cyclohexyl)methyl]-4-fluoro-6-nitrophenol?
2-[(S)-amino(cyclohexyl)methyl]-4-fluoro-6-nitrophenol has a molecular weight of 268.29 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(cyclohexyl)methyl]-4-fluoro-6-nitrophenol is sourced from PubChem (CID 171255475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).