N-(2-chloroethyl)-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroethanamine

C13H17ClF3NO2 — CID 107489039

IUPACN-(2-chloroethyl)-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroethanamine
SMILESCOc1ccc(CN(CCCl)CC(F)(F)F)cc1OC
InChIInChI=1S/C13H17ClF3NO2/c1-19-11-4-3-10(7-12(11)20-2)8-18(6-5-14)9-13(15,16)17/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyABQVWZWLUZNXDL-UHFFFAOYSA-N
MW311.73 g/mol
LogP3.31
Rot. Bonds7

About N-(2-chloroethyl)-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroethanamine

N-(2-chloroethyl)-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroethanamine (PubChem CID 107489039) has the molecular formula C13H17ClF3NO2 and a molecular weight of 311.73 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroethanamine
PubChem CID107489039
Molecular FormulaC13H17ClF3NO2
Molecular Weight311.73 g/mol
Exact Mass311.09
IUPAC NameN-(2-chloroethyl)-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroethanamine
SMILESCOc1ccc(CN(CCCl)CC(F)(F)F)cc1OC
InChIInChI=1S/C13H17ClF3NO2/c1-19-11-4-3-10(7-12(11)20-2)8-18(6-5-14)9-13(15,16)17/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyABQVWZWLUZNXDL-UHFFFAOYSA-N
XLogP3.31
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107485867
N-(2-bromoethyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 80680489
1-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea
CID 21140395
N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine
CID 65338803
N-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62019836
N-[(3-bromo-4-methoxyphenyl)methyl]-N-(2-chloroethyl)butan-1-amine
CID 63389227
2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride
CID 12642797
2-(2-chloroethoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylethanamine
CID 114242574
1-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methylmethanesulfonamide
CID 55246405
4-(bromomethyl)-2-methoxy-1-(2,2,2-trifluoroethoxy)benzene
CID 43141747
1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-2-methylpropan-2-ol
CID 24714459
N-bromo-1-(3,4-dimethoxyphenyl)-N-methylmethanamine
CID 54140133

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-(2-chloroethyl)-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroethanamine (CID 107489039) is N-(2-chloroethyl)-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-(2-chloroethyl)-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-(2-chloroethyl)-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroethanamine is COc1ccc(CN(CCCl)CC(F)(F)F)cc1OC.
What is the InChIKey of N-(2-chloroethyl)-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroethanamine?
The InChIKey is ABQVWZWLUZNXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3NO2/c1-19-11-4-3-10(7-12(11)20-2)8-18(6-5-14)9-13(15,16)17/h3-4,7H,5-6,8-9H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroethanamine?
N-(2-chloroethyl)-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroethanamine has a molecular weight of 311.73 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 107489039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).