4-[4-(trifluoromethyl)isoquinolin-7-yl]butan-1-amine

C14H15F3N2 — CID 117424153

IUPAC4-[4-(trifluoromethyl)isoquinolin-7-yl]butan-1-amine
SMILESNCCCCc1ccc2c(C(F)(F)F)cncc2c1
InChIInChI=1S/C14H15F3N2/c15-14(16,17)13-9-19-8-11-7-10(3-1-2-6-18)4-5-12(11)13/h4-5,7-9H,1-3,6,18H2
InChIKeyJNCKODHTSVUYFW-UHFFFAOYSA-N
MW268.28 g/mol
LogP3.54
Rot. Bonds4

About 4-[4-(trifluoromethyl)isoquinolin-7-yl]butan-1-amine

4-[4-(trifluoromethyl)isoquinolin-7-yl]butan-1-amine (PubChem CID 117424153) has the molecular formula C14H15F3N2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)isoquinolin-7-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)isoquinolin-7-yl]butan-1-amine
PubChem CID117424153
Molecular FormulaC14H15F3N2
Molecular Weight268.28 g/mol
Exact Mass268.12
IUPAC Name4-[4-(trifluoromethyl)isoquinolin-7-yl]butan-1-amine
SMILESNCCCCc1ccc2c(C(F)(F)F)cncc2c1
InChIInChI=1S/C14H15F3N2/c15-14(16,17)13-9-19-8-11-7-10(3-1-2-6-18)4-5-12(11)13/h4-5,7-9H,1-3,6,18H2
InChIKeyJNCKODHTSVUYFW-UHFFFAOYSA-N
XLogP3.54
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[4-(trifluoromethyl)isoquinolin-7-yl]butan-1-amine 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

Isoquinoline
CID 8405
5-Aminoisoquinoline
CID 70766
4-Aminoisoquinoline
CID 90237
Isoquinoline-5-carbonitrile
CID 459770
6-Aminoisoquinoline
CID 588991
3-(Naphthalen-2-yl)pyridine
CID 11845485
3-(5,6,7,8-Tetrahydronaphthalen-2-yl)pyridine
CID 25180303
Isoquinoline hydrochloride
CID 88878
Potassium 4-isoquinolinetrifluoroborate
CID 23696963
4-(3-Pyridinyl)benzenemethanamine
CID 16244360
Isoquinolin-7-amine
CID 14660277
8-(Trifluoromethyl)quinolin-4-amine
CID 2735961

Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)isoquinolin-7-yl]butan-1-amine?
The IUPAC name of 4-[4-(trifluoromethyl)isoquinolin-7-yl]butan-1-amine (CID 117424153) is 4-[4-(trifluoromethyl)isoquinolin-7-yl]butan-1-amine.
What is the SMILES notation for 4-[4-(trifluoromethyl)isoquinolin-7-yl]butan-1-amine?
The canonical SMILES for 4-[4-(trifluoromethyl)isoquinolin-7-yl]butan-1-amine is NCCCCc1ccc2c(C(F)(F)F)cncc2c1.
What is the InChIKey of 4-[4-(trifluoromethyl)isoquinolin-7-yl]butan-1-amine?
The InChIKey is JNCKODHTSVUYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2/c15-14(16,17)13-9-19-8-11-7-10(3-1-2-6-18)4-5-12(11)13/h4-5,7-9H,1-3,6,18H2.
What are the key properties of 4-[4-(trifluoromethyl)isoquinolin-7-yl]butan-1-amine?
4-[4-(trifluoromethyl)isoquinolin-7-yl]butan-1-amine has a molecular weight of 268.28 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)isoquinolin-7-yl]butan-1-amine is sourced from PubChem (CID 117424153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).