2-[2-chloro-4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)anilino]ethanol

C14H20ClF3N2O — CID 107481491

IUPAC2-[2-chloro-4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)anilino]ethanol
SMILESCCCNCc1ccc(N(CCO)CC(F)(F)F)c(Cl)c1
InChIInChI=1S/C14H20ClF3N2O/c1-2-5-19-9-11-3-4-13(12(15)8-11)20(6-7-21)10-14(16,17)18/h3-4,8,19,21H,2,5-7,9-10H2,1H3
InChIKeyXVAHENVTMKGBJF-UHFFFAOYSA-N
MW324.77 g/mol
LogP3.20
Rot. Bonds8

About 2-[2-chloro-4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)anilino]ethanol

2-[2-chloro-4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)anilino]ethanol (PubChem CID 107481491) has the molecular formula C14H20ClF3N2O and a molecular weight of 324.77 g/mol. Its IUPAC name is 2-[2-chloro-4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[2-chloro-4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)anilino]ethanol
PubChem CID107481491
Molecular FormulaC14H20ClF3N2O
Molecular Weight324.77 g/mol
Exact Mass324.12
IUPAC Name2-[2-chloro-4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)anilino]ethanol
SMILESCCCNCc1ccc(N(CCO)CC(F)(F)F)c(Cl)c1
InChIInChI=1S/C14H20ClF3N2O/c1-2-5-19-9-11-3-4-13(12(15)8-11)20(6-7-21)10-14(16,17)18/h3-4,8,19,21H,2,5-7,9-10H2,1H3
InChIKeyXVAHENVTMKGBJF-UHFFFAOYSA-N
XLogP3.20
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(ethylaminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107481554
2-chloro-N-ethyl-N-propyl-4-(propylaminomethyl)aniline
CID 81148770
2-[2-chloro-N-propan-2-yl-4-(propylaminomethyl)anilino]ethanol
CID 81148491
3-[2-chloro-N-cyclobutyl-4-(propylaminomethyl)anilino]propan-1-ol
CID 102864703
2-[2-fluoro-N-methyl-4-(propylaminomethyl)anilino]ethanol
CID 54879383
2-chloro-4-(chloromethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)aniline
CID 81152373
N-[(4-bromo-3-chlorophenyl)methyl]propan-1-amine;fluoromethane
CID 142451886
2-[4-[(tert-butylamino)methyl]-2-chloro-N-(2,2-difluoroethyl)anilino]ethanol
CID 107481469
4-(aminomethyl)-2-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)aniline
CID 63087010
3-[2-chloro-N-methyl-4-(propylaminomethyl)anilino]-N-methylpropanamide
CID 106916783
2-[N-ethyl-4-(propylaminomethyl)anilino]ethanol
CID 54879735
2-[4-(aminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107481543

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)anilino]ethanol?
The IUPAC name of 2-[2-chloro-4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)anilino]ethanol (CID 107481491) is 2-[2-chloro-4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)anilino]ethanol.
What is the SMILES notation for 2-[2-chloro-4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)anilino]ethanol?
The canonical SMILES for 2-[2-chloro-4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)anilino]ethanol is CCCNCc1ccc(N(CCO)CC(F)(F)F)c(Cl)c1.
What is the InChIKey of 2-[2-chloro-4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)anilino]ethanol?
The InChIKey is XVAHENVTMKGBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClF3N2O/c1-2-5-19-9-11-3-4-13(12(15)8-11)20(6-7-21)10-14(16,17)18/h3-4,8,19,21H,2,5-7,9-10H2,1H3.
What are the key properties of 2-[2-chloro-4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)anilino]ethanol?
2-[2-chloro-4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)anilino]ethanol has a molecular weight of 324.77 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)anilino]ethanol is sourced from PubChem (CID 107481491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).