(1R)-1-(4-fluoro-3-nitrophenyl)butane-1,4-diamine

C10H14FN3O2 — CID 171206979

IUPAC(1R)-1-(4-fluoro-3-nitrophenyl)butane-1,4-diamine
SMILESNCCC[C@@H](N)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H14FN3O2/c11-8-4-3-7(6-10(8)14(15)16)9(13)2-1-5-12/h3-4,6,9H,1-2,5,12-13H2/t9-/m1/s1
InChIKeyDVKYGOWQTSLXRT-SECBINFHSA-N
MW227.24 g/mol
LogP1.47
Rot. Bonds5

About (1R)-1-(4-fluoro-3-nitrophenyl)butane-1,4-diamine

(1R)-1-(4-fluoro-3-nitrophenyl)butane-1,4-diamine (PubChem CID 171206979) has the molecular formula C10H14FN3O2 and a molecular weight of 227.24 g/mol. Its IUPAC name is (1R)-1-(4-fluoro-3-nitrophenyl)butane-1,4-diamine.

Molecular Properties

Compound Name(1R)-1-(4-fluoro-3-nitrophenyl)butane-1,4-diamine
PubChem CID171206979
Molecular FormulaC10H14FN3O2
Molecular Weight227.24 g/mol
Exact Mass227.11
IUPAC Name(1R)-1-(4-fluoro-3-nitrophenyl)butane-1,4-diamine
SMILESNCCC[C@@H](N)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H14FN3O2/c11-8-4-3-7(6-10(8)14(15)16)9(13)2-1-5-12/h3-4,6,9H,1-2,5,12-13H2/t9-/m1/s1
InChIKeyDVKYGOWQTSLXRT-SECBINFHSA-N
XLogP1.47
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 51.47
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

1-(4-fluoro-3-nitrophenyl)propan-1-amine
CID 55272353
4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride
CID 171199926
(2R)-2-amino-2-(4-fluoro-3-nitrophenyl)ethanol;hydrochloride
CID 171226598
(1R)-1-(4-methoxy-3-nitrophenyl)butane-1,4-diamine
CID 171202812
3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid
CID 52950301
3-amino-3-(4-fluoro-3-nitrophenyl)propanamide
CID 170875972
(3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanenitrile
CID 131558946
1-(4-fluoro-3-nitrophenyl)ethanamine
CID 55283100
(1R)-1-(4-bromo-3-nitrophenyl)propane-1,3-diamine;hydrochloride
CID 171206218
(1S)-2,2,2-trifluoro-1-(4-fluoro-3-nitrophenyl)ethanamine
CID 66511172
(1S)-1-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-amine
CID 131625230
ethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride
CID 171226600

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-fluoro-3-nitrophenyl)butane-1,4-diamine?
The IUPAC name of (1R)-1-(4-fluoro-3-nitrophenyl)butane-1,4-diamine (CID 171206979) is (1R)-1-(4-fluoro-3-nitrophenyl)butane-1,4-diamine.
What is the SMILES notation for (1R)-1-(4-fluoro-3-nitrophenyl)butane-1,4-diamine?
The canonical SMILES for (1R)-1-(4-fluoro-3-nitrophenyl)butane-1,4-diamine is NCCC[C@@H](N)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of (1R)-1-(4-fluoro-3-nitrophenyl)butane-1,4-diamine?
The InChIKey is DVKYGOWQTSLXRT-SECBINFHSA-N. The full InChI is InChI=1S/C10H14FN3O2/c11-8-4-3-7(6-10(8)14(15)16)9(13)2-1-5-12/h3-4,6,9H,1-2,5,12-13H2/t9-/m1/s1.
What are the key properties of (1R)-1-(4-fluoro-3-nitrophenyl)butane-1,4-diamine?
(1R)-1-(4-fluoro-3-nitrophenyl)butane-1,4-diamine has a molecular weight of 227.24 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-fluoro-3-nitrophenyl)butane-1,4-diamine is sourced from PubChem (CID 171206979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).