(1R)-4,4,4-trifluoro-1-(2-fluoro-5-nitrophenyl)butan-1-amine;hydrochloride

C10H11ClF4N2O2 — CID 171205964

IUPAC(1R)-4,4,4-trifluoro-1-(2-fluoro-5-nitrophenyl)butan-1-amine;hydrochloride
SMILESCl.N[C@H](CCC(F)(F)F)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H10F4N2O2.ClH/c11-8-2-1-6(16(17)18)5-7(8)9(15)3-4-10(12,13)14;/h1-2,5,9H,3-4,15H2;1H/t9-;/m1./s1
InChIKeyOCBABAPFYJDGMS-SBSPUUFOSA-N
MW302.66 g/mol
LogP3.50
Rot. Bonds4

About (1R)-4,4,4-trifluoro-1-(2-fluoro-5-nitrophenyl)butan-1-amine;hydrochloride

(1R)-4,4,4-trifluoro-1-(2-fluoro-5-nitrophenyl)butan-1-amine;hydrochloride (PubChem CID 171205964) has the molecular formula C10H11ClF4N2O2 and a molecular weight of 302.66 g/mol. Its IUPAC name is (1R)-4,4,4-trifluoro-1-(2-fluoro-5-nitrophenyl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-4,4,4-trifluoro-1-(2-fluoro-5-nitrophenyl)butan-1-amine;hydrochloride
PubChem CID171205964
Molecular FormulaC10H11ClF4N2O2
Molecular Weight302.66 g/mol
Exact Mass302.04
IUPAC Name(1R)-4,4,4-trifluoro-1-(2-fluoro-5-nitrophenyl)butan-1-amine;hydrochloride
SMILESCl.N[C@H](CCC(F)(F)F)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H10F4N2O2.ClH/c11-8-2-1-6(16(17)18)5-7(8)9(15)3-4-10(12,13)14;/h1-2,5,9H,3-4,15H2;1H/t9-;/m1./s1
InChIKeyOCBABAPFYJDGMS-SBSPUUFOSA-N
XLogP3.50
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.66
LogP ≤ 53.50
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

3-amino-3-(2-fluoro-5-nitrophenyl)propan-1-ol;hydrochloride
CID 170874535
(1S)-1-(2-fluoro-5-nitrophenyl)pent-4-en-1-amine;hydrochloride
CID 171225556
(1R)-1-(2-fluoro-5-nitrophenyl)hexan-1-amine
CID 171205955
(1R)-1-(2-fluoro-5-nitrophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171205958
(1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butan-1-amine;hydrochloride
CID 171198257
(1S)-2,2,2-trifluoro-1-(2-fluoro-5-nitrophenyl)ethanamine
CID 66511161
(1S)-1-(2-fluoro-5-nitrophenyl)but-3-en-1-amine
CID 171225529
(1R)-2-cyclopropyl-1-(2-fluoro-5-nitrophenyl)ethanamine
CID 171205959
(1R)-4,4,4-trifluoro-1-(3-nitrophenyl)butan-1-amine
CID 171198017
(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171241616
(1S)-4,4,4-trifluoro-1-(2-fluoro-5-methoxyphenyl)butan-1-amine;hydrochloride
CID 171229245
ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)propanoate;hydrochloride
CID 171248328

Frequently Asked Questions

What is the IUPAC name of (1R)-4,4,4-trifluoro-1-(2-fluoro-5-nitrophenyl)butan-1-amine;hydrochloride?
The IUPAC name of (1R)-4,4,4-trifluoro-1-(2-fluoro-5-nitrophenyl)butan-1-amine;hydrochloride (CID 171205964) is (1R)-4,4,4-trifluoro-1-(2-fluoro-5-nitrophenyl)butan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-4,4,4-trifluoro-1-(2-fluoro-5-nitrophenyl)butan-1-amine;hydrochloride?
The canonical SMILES for (1R)-4,4,4-trifluoro-1-(2-fluoro-5-nitrophenyl)butan-1-amine;hydrochloride is Cl.N[C@H](CCC(F)(F)F)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of (1R)-4,4,4-trifluoro-1-(2-fluoro-5-nitrophenyl)butan-1-amine;hydrochloride?
The InChIKey is OCBABAPFYJDGMS-SBSPUUFOSA-N. The full InChI is InChI=1S/C10H10F4N2O2.ClH/c11-8-2-1-6(16(17)18)5-7(8)9(15)3-4-10(12,13)14;/h1-2,5,9H,3-4,15H2;1H/t9-;/m1./s1.
What are the key properties of (1R)-4,4,4-trifluoro-1-(2-fluoro-5-nitrophenyl)butan-1-amine;hydrochloride?
(1R)-4,4,4-trifluoro-1-(2-fluoro-5-nitrophenyl)butan-1-amine;hydrochloride has a molecular weight of 302.66 g/mol, XLogP of 3.50, 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-(2-fluoro-5-nitrophenyl)butan-1-amine;hydrochloride is sourced from PubChem (CID 171205964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).