2-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine

C16H21F3N2 — CID 114522616

IUPAC2-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine
SMILESNc1cccc2c1CN(C1CCCC(C(F)(F)F)C1)CC2
InChIInChI=1S/C16H21F3N2/c17-16(18,19)12-4-2-5-13(9-12)21-8-7-11-3-1-6-15(20)14(11)10-21/h1,3,6,12-13H,2,4-5,7-10,20H2
InChIKeyNWMHLAYOIJZPNT-UHFFFAOYSA-N
MW298.35 g/mol
LogP3.75
Rot. Bonds1

About 2-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine

2-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine (PubChem CID 114522616) has the molecular formula C16H21F3N2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine
PubChem CID114522616
Molecular FormulaC16H21F3N2
Molecular Weight298.35 g/mol
Exact Mass298.17
IUPAC Name2-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine
SMILESNc1cccc2c1CN(C1CCCC(C(F)(F)F)C1)CC2
InChIInChI=1S/C16H21F3N2/c17-16(18,19)12-4-2-5-13(9-12)21-8-7-11-3-1-6-15(20)14(11)10-21/h1,3,6,12-13H,2,4-5,7-10,20H2
InChIKeyNWMHLAYOIJZPNT-UHFFFAOYSA-N
XLogP3.75
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522338
2-[3-(2-methylpropyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 107429453
2-(1,1-dioxothian-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522543
2-(1-ethylazepan-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522276
2-(2-propan-2-yloxan-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522189
2-(6-oxaspiro[4.5]decan-9-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524173
2-(2-methylthian-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522069
3-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-methylpyrrolidin-2-one
CID 114523980
2-(2,2-dimethyloxan-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522652
2-(2-methylcyclopentyl)-1,3-dihydroisoindol-4-amine
CID 63281550
2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522103
2-(2,3-dihydro-1H-inden-2-yl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017555

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The IUPAC name of 2-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine (CID 114522616) is 2-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine.
What is the SMILES notation for 2-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The canonical SMILES for 2-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine is Nc1cccc2c1CN(C1CCCC(C(F)(F)F)C1)CC2.
What is the InChIKey of 2-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The InChIKey is NWMHLAYOIJZPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2/c17-16(18,19)12-4-2-5-13(9-12)21-8-7-11-3-1-6-15(20)14(11)10-21/h1,3,6,12-13H,2,4-5,7-10,20H2.
What are the key properties of 2-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine?
2-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine has a molecular weight of 298.35 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine is sourced from PubChem (CID 114522616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).