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

C8H9ClF4N2 — CID 171222927

IUPAC(1S)-3,3,3-trifluoro-1-(2-fluoro-3-pyridinyl)propan-1-amine;hydrochloride
SMILESCl.N[C@@H](CC(F)(F)F)c1cccnc1F
InChIInChI=1S/C8H8F4N2.ClH/c9-7-5(2-1-3-14-7)6(13)4-8(10,11)12;/h1-3,6H,4,13H2;1H/t6-;/m0./s1
InChIKeyONBFGMJWKDTSDS-RGMNGODLSA-N
MW244.62 g/mol
LogP2.59
Rot. Bonds2

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

(1S)-3,3,3-trifluoro-1-(2-fluoro-3-pyridinyl)propan-1-amine;hydrochloride (PubChem CID 171222927) has the molecular formula C8H9ClF4N2 and a molecular weight of 244.62 g/mol. Its IUPAC name is (1S)-3,3,3-trifluoro-1-(2-fluoro-3-pyridinyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-3,3,3-trifluoro-1-(2-fluoro-3-pyridinyl)propan-1-amine;hydrochloride
PubChem CID171222927
Molecular FormulaC8H9ClF4N2
Molecular Weight244.62 g/mol
Exact Mass244.04
IUPAC Name(1S)-3,3,3-trifluoro-1-(2-fluoro-3-pyridinyl)propan-1-amine;hydrochloride
SMILESCl.N[C@@H](CC(F)(F)F)c1cccnc1F
InChIInChI=1S/C8H8F4N2.ClH/c9-7-5(2-1-3-14-7)6(13)4-8(10,11)12;/h1-3,6H,4,13H2;1H/t6-;/m0./s1
InChIKeyONBFGMJWKDTSDS-RGMNGODLSA-N
XLogP2.59
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.62
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butan-1-amine;hydrochloride
CID 171203362
(1S)-4,4,4-trifluoro-1-(2-fluoro-3-pyridinyl)butan-1-amine;hydrochloride
CID 171222929
(1S)-3,3-difluoro-1-(2-fluoro-3-pyridinyl)propan-1-amine;hydrochloride
CID 171312984
(1S)-1-(2-fluoro-3-pyridinyl)-3-methylbutan-1-amine;hydrochloride
CID 171222925
(1R)-1-(2-fluoro-3-pyridinyl)but-3-en-1-amine;hydrochloride
CID 171203354
(1R)-1-(2-fluoro-3-pyridinyl)butane-1,4-diamine;hydrochloride
CID 171203348
(1S)-1-(2-fluoro-3-pyridinyl)-2-methoxyethanamine
CID 55294134
(1R)-3,3,3-trifluoro-1-(2-fluorophenyl)propan-1-amine
CID 103693865
(3R)-3-amino-3-(2-fluoro-3-pyridinyl)propanoic acid
CID 55293106
(1S)-3,3,3-trifluoro-1-(3-methyl-2-pyridinyl)propan-1-amine
CID 130713891
(4R)-4-amino-4-(2-fluoro-3-pyridinyl)butanoic acid
CID 55265569
(1S)-3,3,3-trifluoro-1-[2-(trifluoromethyl)phenyl]propan-1-amine
CID 103693880

Frequently Asked Questions

What is the IUPAC name of (1S)-3,3,3-trifluoro-1-(2-fluoro-3-pyridinyl)propan-1-amine;hydrochloride?
The IUPAC name of (1S)-3,3,3-trifluoro-1-(2-fluoro-3-pyridinyl)propan-1-amine;hydrochloride (CID 171222927) is (1S)-3,3,3-trifluoro-1-(2-fluoro-3-pyridinyl)propan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-3,3,3-trifluoro-1-(2-fluoro-3-pyridinyl)propan-1-amine;hydrochloride?
The canonical SMILES for (1S)-3,3,3-trifluoro-1-(2-fluoro-3-pyridinyl)propan-1-amine;hydrochloride is Cl.N[C@@H](CC(F)(F)F)c1cccnc1F.
What is the InChIKey of (1S)-3,3,3-trifluoro-1-(2-fluoro-3-pyridinyl)propan-1-amine;hydrochloride?
The InChIKey is ONBFGMJWKDTSDS-RGMNGODLSA-N. The full InChI is InChI=1S/C8H8F4N2.ClH/c9-7-5(2-1-3-14-7)6(13)4-8(10,11)12;/h1-3,6H,4,13H2;1H/t6-;/m0./s1.
What are the key properties of (1S)-3,3,3-trifluoro-1-(2-fluoro-3-pyridinyl)propan-1-amine;hydrochloride?
(1S)-3,3,3-trifluoro-1-(2-fluoro-3-pyridinyl)propan-1-amine;hydrochloride has a molecular weight of 244.62 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3,3,3-trifluoro-1-(2-fluoro-3-pyridinyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 171222927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).