(4S)-4-amino-4-(5-fluoro-2-nitrophenyl)butan-1-ol

C10H13FN2O3 — CID 171225623

IUPAC(4S)-4-amino-4-(5-fluoro-2-nitrophenyl)butan-1-ol
SMILESN[C@@H](CCCO)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13FN2O3/c11-7-3-4-10(13(15)16)8(6-7)9(12)2-1-5-14/h3-4,6,9,14H,1-2,5,12H2/t9-/m0/s1
InChIKeyMNCDNPJTGJIDJE-VIFPVBQESA-N
MW228.22 g/mol
LogP1.51
Rot. Bonds5

About (4S)-4-amino-4-(5-fluoro-2-nitrophenyl)butan-1-ol

(4S)-4-amino-4-(5-fluoro-2-nitrophenyl)butan-1-ol (PubChem CID 171225623) has the molecular formula C10H13FN2O3 and a molecular weight of 228.22 g/mol. Its IUPAC name is (4S)-4-amino-4-(5-fluoro-2-nitrophenyl)butan-1-ol.

Molecular Properties

Compound Name(4S)-4-amino-4-(5-fluoro-2-nitrophenyl)butan-1-ol
PubChem CID171225623
Molecular FormulaC10H13FN2O3
Molecular Weight228.22 g/mol
Exact Mass228.09
IUPAC Name(4S)-4-amino-4-(5-fluoro-2-nitrophenyl)butan-1-ol
SMILESN[C@@H](CCCO)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13FN2O3/c11-7-3-4-10(13(15)16)8(6-7)9(12)2-1-5-14/h3-4,6,9,14H,1-2,5,12H2/t9-/m0/s1
InChIKeyMNCDNPJTGJIDJE-VIFPVBQESA-N
XLogP1.51
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 51.51
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'}

Analyze (4S)-4-amino-4-(5-fluoro-2-nitrophenyl)butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-(5-fluoro-2-nitrophenyl)ethanol
CID 77129849
(1R)-1-(5-fluoro-2-nitrophenyl)pentane-1,5-diamine
CID 171205999
(4S)-4-amino-4-(5-chloro-2-nitrophenyl)butan-1-ol
CID 171225999
(1R)-1-(5-fluoro-2-nitrophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171206039
(1R)-3,3-difluoro-1-(5-fluoro-2-nitrophenyl)propan-1-amine;hydrochloride
CID 171313687
4-amino-4-(2,5-difluorophenyl)butan-1-ol
CID 116861415
(3S)-3-amino-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)propan-1-ol
CID 171248356
(1R)-1-(4-fluoro-2-nitrophenyl)pentane-1,5-diamine
CID 171206054
(1S)-2,2-difluoro-1-(5-fluoro-2-nitrophenyl)ethanamine;hydrochloride
CID 171248349
(1S)-3-fluoro-1-(4-fluoro-2-nitrophenyl)propan-1-amine
CID 171225652
(1R)-1-(4-fluoro-2-nitrophenyl)hexan-1-amine
CID 171206065
(1S,2R)-1-amino-1-(5-fluoro-2-nitrophenyl)-5-methylhexan-2-ol
CID 171268403

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-4-(5-fluoro-2-nitrophenyl)butan-1-ol?
The IUPAC name of (4S)-4-amino-4-(5-fluoro-2-nitrophenyl)butan-1-ol (CID 171225623) is (4S)-4-amino-4-(5-fluoro-2-nitrophenyl)butan-1-ol.
What is the SMILES notation for (4S)-4-amino-4-(5-fluoro-2-nitrophenyl)butan-1-ol?
The canonical SMILES for (4S)-4-amino-4-(5-fluoro-2-nitrophenyl)butan-1-ol is N[C@@H](CCCO)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of (4S)-4-amino-4-(5-fluoro-2-nitrophenyl)butan-1-ol?
The InChIKey is MNCDNPJTGJIDJE-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13FN2O3/c11-7-3-4-10(13(15)16)8(6-7)9(12)2-1-5-14/h3-4,6,9,14H,1-2,5,12H2/t9-/m0/s1.
What are the key properties of (4S)-4-amino-4-(5-fluoro-2-nitrophenyl)butan-1-ol?
(4S)-4-amino-4-(5-fluoro-2-nitrophenyl)butan-1-ol has a molecular weight of 228.22 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-4-(5-fluoro-2-nitrophenyl)butan-1-ol is sourced from PubChem (CID 171225623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).