N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine

C13H12ClF3N2 — CID 107490693

IUPACN-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine
SMILESFC(F)(F)CN(CCCl)c1nccc2ccccc12
InChIInChI=1S/C13H12ClF3N2/c14-6-8-19(9-13(15,16)17)12-11-4-2-1-3-10(11)5-7-18-12/h1-5,7H,6,8-9H2
InChIKeyXNGQSUYXZMMJJO-UHFFFAOYSA-N
MW288.70 g/mol
LogP3.84
Rot. Bonds4

About N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine

N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine (PubChem CID 107490693) has the molecular formula C13H12ClF3N2 and a molecular weight of 288.70 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine
PubChem CID107490693
Molecular FormulaC13H12ClF3N2
Molecular Weight288.70 g/mol
Exact Mass288.06
IUPAC NameN-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine
SMILESFC(F)(F)CN(CCCl)c1nccc2ccccc12
InChIInChI=1S/C13H12ClF3N2/c14-6-8-19(9-13(15,16)17)12-11-4-2-1-3-10(11)5-7-18-12/h1-5,7H,6,8-9H2
InChIKeyXNGQSUYXZMMJJO-UHFFFAOYSA-N
XLogP3.84
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.70
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one
CID 107490714
N,N-dimethylisoquinolin-1-amine
CID 10313317
N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)quinazolin-4-amine
CID 107490379
N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)pyridin-2-amine
CID 107490470
1-(2-chloroethyl)isoquinoline
CID 67627404
N'-furo[3,2-c]pyridin-4-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 107494224
5-bromo-N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)pyridin-2-amine
CID 107490631
3-bromo-N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pyridin-2-amine
CID 107490411
4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737832
N-benzyl-N-(2-chloroethyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 64586828
N-(2-chloroethyl)-6-ethoxy-5-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 107490656
N-(2-chloroethyl)-2,2,2-trifluoro-N-(quinolin-8-ylmethyl)ethanamine
CID 107489150

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine?
The IUPAC name of N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine (CID 107490693) is N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine is FC(F)(F)CN(CCCl)c1nccc2ccccc12.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine?
The InChIKey is XNGQSUYXZMMJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2/c14-6-8-19(9-13(15,16)17)12-11-4-2-1-3-10(11)5-7-18-12/h1-5,7H,6,8-9H2.
What are the key properties of N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine?
N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine has a molecular weight of 288.70 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine is sourced from PubChem (CID 107490693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).