N-[(5-chloroquinolin-8-yl)methyl]-4,4,4-trifluorobutan-1-amine

C14H14ClF3N2 — CID 115697579

IUPACN-[(5-chloroquinolin-8-yl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESFC(F)(F)CCCNCc1ccc(Cl)c2cccnc12
InChIInChI=1S/C14H14ClF3N2/c15-12-5-4-10(13-11(12)3-1-8-20-13)9-19-7-2-6-14(16,17)18/h1,3-5,8,19H,2,6-7,9H2
InChIKeyUDZAMYPWAQSTER-UHFFFAOYSA-N
MW302.73 g/mol
LogP4.32
Rot. Bonds5

About N-[(5-chloroquinolin-8-yl)methyl]-4,4,4-trifluorobutan-1-amine

N-[(5-chloroquinolin-8-yl)methyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 115697579) has the molecular formula C14H14ClF3N2 and a molecular weight of 302.73 g/mol. Its IUPAC name is N-[(5-chloroquinolin-8-yl)methyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[(5-chloroquinolin-8-yl)methyl]-4,4,4-trifluorobutan-1-amine
PubChem CID115697579
Molecular FormulaC14H14ClF3N2
Molecular Weight302.73 g/mol
Exact Mass302.08
IUPAC NameN-[(5-chloroquinolin-8-yl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESFC(F)(F)CCCNCc1ccc(Cl)c2cccnc12
InChIInChI=1S/C14H14ClF3N2/c15-12-5-4-10(13-11(12)3-1-8-20-13)9-19-7-2-6-14(16,17)18/h1,3-5,8,19H,2,6-7,9H2
InChIKeyUDZAMYPWAQSTER-UHFFFAOYSA-N
XLogP4.32
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chloroquinolin-8-yl)methyl]-3-ethylsulfonylpropan-1-amine;dihydrochloride
CID 154864755
N-[(5-chloroquinolin-8-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 71969737
N-[(5-chloroquinolin-8-yl)methyl]-2-pyridin-4-ylethanamine
CID 115702813
N-[(5-chloroquinolin-8-yl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 115697270
1-(5-chloroquinolin-8-yl)-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 115697462
N'-butan-2-yl-N-[(5-chloroquinolin-8-yl)methyl]-N'-methylethane-1,2-diamine
CID 103765844
(5-chloroquinolin-8-yl)methylhydrazine
CID 112617928
1-(5-chloroquinolin-8-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 115697268
2-[(5-chloroquinolin-8-yl)methylamino]ethyl carbamate
CID 112617841
3-[(5-chloroquinolin-8-yl)methylamino]-1,1-difluoropropan-2-ol
CID 103766069
(2R)-N-[(5-chloroquinolin-8-yl)methyl]-1,1,1-trifluoro-2-methylbutan-2-amine
CID 95785918
N-[(5-chloroquinolin-8-yl)methyl]-2-(3-methylbutoxy)ethanamine
CID 115697403

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloroquinolin-8-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[(5-chloroquinolin-8-yl)methyl]-4,4,4-trifluorobutan-1-amine (CID 115697579) is N-[(5-chloroquinolin-8-yl)methyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[(5-chloroquinolin-8-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[(5-chloroquinolin-8-yl)methyl]-4,4,4-trifluorobutan-1-amine is FC(F)(F)CCCNCc1ccc(Cl)c2cccnc12.
What is the InChIKey of N-[(5-chloroquinolin-8-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is UDZAMYPWAQSTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N2/c15-12-5-4-10(13-11(12)3-1-8-20-13)9-19-7-2-6-14(16,17)18/h1,3-5,8,19H,2,6-7,9H2.
What are the key properties of N-[(5-chloroquinolin-8-yl)methyl]-4,4,4-trifluorobutan-1-amine?
N-[(5-chloroquinolin-8-yl)methyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 302.73 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloroquinolin-8-yl)methyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 115697579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).