(1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutan-1-amine;hydrochloride

C9H10Cl3F3N2 — CID 171224240

IUPAC(1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
SMILESCl.N[C@@H](CCC(F)(F)F)c1c(Cl)cncc1Cl
InChIInChI=1S/C9H9Cl2F3N2.ClH/c10-5-3-16-4-6(11)8(5)7(15)1-2-9(12,13)14;/h3-4,7H,1-2,15H2;1H/t7-;/m0./s1
InChIKeyZHIVZHVKZUUQGB-FJXQXJEOSA-N
MW309.55 g/mol
LogP4.15
Rot. Bonds3

About (1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutan-1-amine;hydrochloride

(1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutan-1-amine;hydrochloride (PubChem CID 171224240) has the molecular formula C9H10Cl3F3N2 and a molecular weight of 309.55 g/mol. Its IUPAC name is (1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
PubChem CID171224240
Molecular FormulaC9H10Cl3F3N2
Molecular Weight309.55 g/mol
Exact Mass307.99
IUPAC Name(1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
SMILESCl.N[C@@H](CCC(F)(F)F)c1c(Cl)cncc1Cl
InChIInChI=1S/C9H9Cl2F3N2.ClH/c10-5-3-16-4-6(11)8(5)7(15)1-2-9(12,13)14;/h3-4,7H,1-2,15H2;1H/t7-;/m0./s1
InChIKeyZHIVZHVKZUUQGB-FJXQXJEOSA-N
XLogP4.15
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.55
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(3,5-dichloro-4-pyridinyl)-3-fluoropropan-1-amine;hydrochloride
CID 171204667
(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butan-1-amine;hydrochloride
CID 171204932
(3S)-3-amino-3-(3,5-dichloro-4-pyridinyl)propan-1-ol;hydrochloride
CID 171224260
1-(3-chloro-4-pyridinyl)-4,4,4-trifluorobutan-1-amine
CID 112631132
(1S)-1-(2-chloro-3,6-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171228945
(1R)-1-(3,6-dichloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171215638
(1R)-1-(3,5-dichloro-4-pyridinyl)-3-methylbutan-1-amine;hydrochloride
CID 171204661
(1S)-1-(2,3-dichloro-6-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171235224
1-[(1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302681
(1R)-1-(6-chloro-3-pyridinyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171198796
(3R)-3-amino-3-(3,5-dichloro-4-pyridinyl)-2,2-difluoropropan-1-ol
CID 131518372
(1S)-1-(2-chlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171231678

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutan-1-amine;hydrochloride (CID 171224240) is (1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutan-1-amine;hydrochloride is Cl.N[C@@H](CCC(F)(F)F)c1c(Cl)cncc1Cl.
What is the InChIKey of (1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutan-1-amine;hydrochloride?
The InChIKey is ZHIVZHVKZUUQGB-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H9Cl2F3N2.ClH/c10-5-3-16-4-6(11)8(5)7(15)1-2-9(12,13)14;/h3-4,7H,1-2,15H2;1H/t7-;/m0./s1.
What are the key properties of (1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutan-1-amine;hydrochloride?
(1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutan-1-amine;hydrochloride has a molecular weight of 309.55 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutan-1-amine;hydrochloride is sourced from PubChem (CID 171224240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).