(1S)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butan-1-amine;hydrochloride

C9H11ClF4N2 — CID 171222929

IUPAC(1S)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butan-1-amine;hydrochloride
SMILESCl.N[C@@H](CCC(F)(F)F)c1cccnc1F
InChIInChI=1S/C9H10F4N2.ClH/c10-8-6(2-1-5-15-8)7(14)3-4-9(11,12)13;/h1-2,5,7H,3-4,14H2;1H/t7-;/m0./s1
InChIKeyDMADTGGDJTVTPU-FJXQXJEOSA-N
MW258.65 g/mol
LogP2.98
Rot. Bonds3

About (1S)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butan-1-amine;hydrochloride

(1S)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butan-1-amine;hydrochloride (PubChem CID 171222929) has the molecular formula C9H11ClF4N2 and a molecular weight of 258.65 g/mol. Its IUPAC name is (1S)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butan-1-amine;hydrochloride
PubChem CID171222929
Molecular FormulaC9H11ClF4N2
Molecular Weight258.65 g/mol
Exact Mass258.05
IUPAC Name(1S)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butan-1-amine;hydrochloride
SMILESCl.N[C@@H](CCC(F)(F)F)c1cccnc1F
InChIInChI=1S/C9H10F4N2.ClH/c10-8-6(2-1-5-15-8)7(14)3-4-9(11,12)13;/h1-2,5,7H,3-4,14H2;1H/t7-;/m0./s1
InChIKeyDMADTGGDJTVTPU-FJXQXJEOSA-N
XLogP2.98
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.65
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1S)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butan-1-amine;hydrochloride 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

(1R)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butan-1-amine;hydrochloride
CID 171203362
(1S)-3,3,3-trifluoro-1-(2-fluoro-3-pyridinyl)propan-1-amine;hydrochloride
CID 171222927
(1R)-1-(2-fluoro-3-pyridinyl)butane-1,4-diamine;hydrochloride
CID 171203348
(1S)-3,3-difluoro-1-(2-fluoro-3-pyridinyl)propan-1-amine;hydrochloride
CID 171312984
(1S)-4,4,4-trifluoro-1-(2-fluorophenyl)butan-1-amine;hydrochloride
CID 171218619
(1S)-1-(2-fluoro-3-pyridinyl)-3-methylbutan-1-amine;hydrochloride
CID 171222925
(4R)-4-amino-4-(2-fluoro-3-pyridinyl)butanoic acid
CID 55265569
(1R)-1-(2-fluoro-3-pyridinyl)but-3-en-1-amine;hydrochloride
CID 171203354
(1R)-1-(2,3-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171204140
(1S)-1-(2-fluoro-3-pyridinyl)-2-methoxyethanamine
CID 55294134
(1S)-1-(2-chlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171231678
(3R)-3-amino-3-(2-fluoro-3-pyridinyl)propanoic acid
CID 55293106

Frequently Asked Questions

What is the IUPAC name of (1S)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butan-1-amine;hydrochloride?
The IUPAC name of (1S)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butan-1-amine;hydrochloride (CID 171222929) is (1S)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butan-1-amine;hydrochloride?
The canonical SMILES for (1S)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butan-1-amine;hydrochloride is Cl.N[C@@H](CCC(F)(F)F)c1cccnc1F.
What is the InChIKey of (1S)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butan-1-amine;hydrochloride?
The InChIKey is DMADTGGDJTVTPU-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H10F4N2.ClH/c10-8-6(2-1-5-15-8)7(14)3-4-9(11,12)13;/h1-2,5,7H,3-4,14H2;1H/t7-;/m0./s1.
What are the key properties of (1S)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butan-1-amine;hydrochloride?
(1S)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butan-1-amine;hydrochloride has a molecular weight of 258.65 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butan-1-amine;hydrochloride is sourced from PubChem (CID 171222929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).