(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butan-1-amine;hydrochloride

C9H9Cl4F3N2 — CID 171204932

IUPAC(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butan-1-amine;hydrochloride
SMILESCl.N[C@H](CCC(F)(F)F)c1c(Cl)cnc(Cl)c1Cl
InChIInChI=1S/C9H8Cl3F3N2.ClH/c10-4-3-17-8(12)7(11)6(4)5(16)1-2-9(13,14)15;/h3,5H,1-2,16H2;1H/t5-;/m1./s1
InChIKeyXZZYFDRYFAIPIR-NUBCRITNSA-N
MW343.99 g/mol
LogP4.81
Rot. Bonds3

About (1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butan-1-amine;hydrochloride

(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butan-1-amine;hydrochloride (PubChem CID 171204932) has the molecular formula C9H9Cl4F3N2 and a molecular weight of 343.99 g/mol. Its IUPAC name is (1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butan-1-amine;hydrochloride
PubChem CID171204932
Molecular FormulaC9H9Cl4F3N2
Molecular Weight343.99 g/mol
Exact Mass341.95
IUPAC Name(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butan-1-amine;hydrochloride
SMILESCl.N[C@H](CCC(F)(F)F)c1c(Cl)cnc(Cl)c1Cl
InChIInChI=1S/C9H8Cl3F3N2.ClH/c10-4-3-17-8(12)7(11)6(4)5(16)1-2-9(13,14)15;/h3,5H,1-2,16H2;1H/t5-;/m1./s1
InChIKeyXZZYFDRYFAIPIR-NUBCRITNSA-N
XLogP4.81
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.99
LogP ≤ 54.81
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

2,3-Dichloro-5-(trifluoromethyl)pyridine
CID 112234
3-Chloro-5-(trifluoromethyl)-2-pyridineethanamine
CID 11961968
1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]methanamine hydrochloride
CID 11499744
2,3,5-Trichloro-4-trifluoromethyl pyridine
CID 20496374
2,3-Dichloro-5-(difluoromethyl)pyridine
CID 21257373
(3,5-Dichloropyridin-4-yl)methanamine
CID 53414308
2-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)ethan-1-amine hydrochloride
CID 66912444
1-(6-Chloro-pyridin-3-yl)-2,2,2-trifluoro-ethylamine
CID 72209973
(1S)-1-(3-chloropyridin-4-yl)ethan-1-amine hydrochloride
CID 155977696
3-Chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)pyridine hydrochloride
CID 177651778
1-(5-Chloro-2-fluoropyridin-3-yl)propan-1-amine
CID 55273188
(2-Chloro-5-(trifluoromethyl)pyridin-3-yl)methanamine hydrochloride
CID 57415774

Frequently Asked Questions

What is the IUPAC name of (1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butan-1-amine;hydrochloride?
The IUPAC name of (1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butan-1-amine;hydrochloride (CID 171204932) is (1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butan-1-amine;hydrochloride?
The canonical SMILES for (1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butan-1-amine;hydrochloride is Cl.N[C@H](CCC(F)(F)F)c1c(Cl)cnc(Cl)c1Cl.
What is the InChIKey of (1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butan-1-amine;hydrochloride?
The InChIKey is XZZYFDRYFAIPIR-NUBCRITNSA-N. The full InChI is InChI=1S/C9H8Cl3F3N2.ClH/c10-4-3-17-8(12)7(11)6(4)5(16)1-2-9(13,14)15;/h3,5H,1-2,16H2;1H/t5-;/m1./s1.
What are the key properties of (1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butan-1-amine;hydrochloride?
(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butan-1-amine;hydrochloride has a molecular weight of 343.99 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butan-1-amine;hydrochloride is sourced from PubChem (CID 171204932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).