(1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butan-1-amine;hydrochloride

C10H12ClF3N2O2 — CID 171198257

IUPAC(1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butan-1-amine;hydrochloride
SMILESCl.N[C@H](CCC(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11F3N2O2.ClH/c11-10(12,13)6-5-9(14)7-1-3-8(4-2-7)15(16)17;/h1-4,9H,5-6,14H2;1H/t9-;/m1./s1
InChIKeyQSFVEHIRPMATEG-SBSPUUFOSA-N
MW284.67 g/mol
LogP3.36
Rot. Bonds4

About (1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butan-1-amine;hydrochloride

(1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butan-1-amine;hydrochloride (PubChem CID 171198257) has the molecular formula C10H12ClF3N2O2 and a molecular weight of 284.67 g/mol. Its IUPAC name is (1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butan-1-amine;hydrochloride
PubChem CID171198257
Molecular FormulaC10H12ClF3N2O2
Molecular Weight284.67 g/mol
Exact Mass284.05
IUPAC Name(1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butan-1-amine;hydrochloride
SMILESCl.N[C@H](CCC(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11F3N2O2.ClH/c11-10(12,13)6-5-9(14)7-1-3-8(4-2-7)15(16)17;/h1-4,9H,5-6,14H2;1H/t9-;/m1./s1
InChIKeyQSFVEHIRPMATEG-SBSPUUFOSA-N
XLogP3.36
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.67
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(1R)-4,4,4-trifluoro-1-(3-nitrophenyl)butan-1-amine
CID 171198017
(3R)-3-amino-3-(4-nitrophenyl)propan-1-ol;hydrochloride
CID 171198277
(1R)-4,4,4-trifluoro-1-(2-fluoro-5-nitrophenyl)butan-1-amine;hydrochloride
CID 171205964
4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-nitrophenol;hydrochloride
CID 171219475
(1S)-1-(4-nitrophenyl)pentane-1,5-diamine
CID 171217751
(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine;hydrochloride
CID 171217913
1-(4-nitrophenyl)hexan-1-amine
CID 139623106
(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butan-1-amine;hydrochloride
CID 171216694
(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine
CID 171217912
1-[(1S)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171302315
4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoic acid
CID 171198139
N-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 77175397

Frequently Asked Questions

What is the IUPAC name of (1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butan-1-amine;hydrochloride?
The IUPAC name of (1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butan-1-amine;hydrochloride (CID 171198257) is (1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butan-1-amine;hydrochloride?
The canonical SMILES for (1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butan-1-amine;hydrochloride is Cl.N[C@H](CCC(F)(F)F)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butan-1-amine;hydrochloride?
The InChIKey is QSFVEHIRPMATEG-SBSPUUFOSA-N. The full InChI is InChI=1S/C10H11F3N2O2.ClH/c11-10(12,13)6-5-9(14)7-1-3-8(4-2-7)15(16)17;/h1-4,9H,5-6,14H2;1H/t9-;/m1./s1.
What are the key properties of (1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butan-1-amine;hydrochloride?
(1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butan-1-amine;hydrochloride has a molecular weight of 284.67 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butan-1-amine;hydrochloride is sourced from PubChem (CID 171198257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).