4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-nitrophenol;hydrochloride

C10H12ClF3N2O3 — CID 171219475

IUPAC4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-nitrophenol;hydrochloride
SMILESCl.N[C@@H](CCC(F)(F)F)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11F3N2O3.ClH/c11-10(12,13)4-3-7(14)6-1-2-9(16)8(5-6)15(17)18;/h1-2,5,7,16H,3-4,14H2;1H/t7-;/m0./s1
InChIKeyWCQXVLSZDYBCGV-FJXQXJEOSA-N
MW300.66 g/mol
LogP3.06
Rot. Bonds4

About 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-nitrophenol;hydrochloride

4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-nitrophenol;hydrochloride (PubChem CID 171219475) has the molecular formula C10H12ClF3N2O3 and a molecular weight of 300.66 g/mol. Its IUPAC name is 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-nitrophenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-nitrophenol;hydrochloride
PubChem CID171219475
Molecular FormulaC10H12ClF3N2O3
Molecular Weight300.66 g/mol
Exact Mass300.05
IUPAC Name4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-nitrophenol;hydrochloride
SMILESCl.N[C@@H](CCC(F)(F)F)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11F3N2O3.ClH/c11-10(12,13)4-3-7(14)6-1-2-9(16)8(5-6)15(17)18;/h1-2,5,7,16H,3-4,14H2;1H/t7-;/m0./s1
InChIKeyWCQXVLSZDYBCGV-FJXQXJEOSA-N
XLogP3.06
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.66
LogP ≤ 53.06
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

4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride
CID 171199926
4-[(1S)-1-amino-2-fluoroethyl]-2-nitrophenol
CID 130623751
4-[(1S)-1-amino-4-methylpentyl]-2-nitrophenol;hydrochloride
CID 171219495
4-[(1R)-1-aminohexyl]-2-nitrophenol;hydrochloride
CID 171199939
4-[(1S)-1-amino-3,3-difluoropropyl]-2-nitrophenol;hydrochloride
CID 171312862
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-nitrophenol
CID 66511298
(1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butan-1-amine;hydrochloride
CID 171198257
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride
CID 171199963
4-[(1S)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride
CID 171219491
4-[(1R)-1-aminobut-3-enyl]-2-nitrophenol
CID 171199934
2-nitro-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171303374
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol
CID 171199962

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-nitrophenol;hydrochloride?
The IUPAC name of 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-nitrophenol;hydrochloride (CID 171219475) is 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-nitrophenol;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-nitrophenol;hydrochloride?
The canonical SMILES for 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-nitrophenol;hydrochloride is Cl.N[C@@H](CCC(F)(F)F)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-nitrophenol;hydrochloride?
The InChIKey is WCQXVLSZDYBCGV-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H11F3N2O3.ClH/c11-10(12,13)4-3-7(14)6-1-2-9(16)8(5-6)15(17)18;/h1-2,5,7,16H,3-4,14H2;1H/t7-;/m0./s1.
What are the key properties of 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-nitrophenol;hydrochloride?
4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-nitrophenol;hydrochloride has a molecular weight of 300.66 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-nitrophenol;hydrochloride is sourced from PubChem (CID 171219475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).