2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethanol

C14H19ClF3NO3 — CID 171065908

IUPAC2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethanol
SMILESOCCOCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C14H19ClF3NO3/c15-12-9-11(3-4-13(12)22-14(16,17)18)10-19-5-1-2-7-21-8-6-20/h3-4,9,19-20H,1-2,5-8,10H2
InChIKeySSHOGZXSHSNFPY-UHFFFAOYSA-N
MW341.76 g/mol
LogP3.12
Rot. Bonds10

About 2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethanol

2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethanol (PubChem CID 171065908) has the molecular formula C14H19ClF3NO3 and a molecular weight of 341.76 g/mol. Its IUPAC name is 2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethanol.

Molecular Properties

Compound Name2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethanol
PubChem CID171065908
Molecular FormulaC14H19ClF3NO3
Molecular Weight341.76 g/mol
Exact Mass341.10
IUPAC Name2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethanol
SMILESOCCOCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C14H19ClF3NO3/c15-12-9-11(3-4-13(12)22-14(16,17)18)10-19-5-1-2-7-21-8-6-20/h3-4,9,19-20H,1-2,5-8,10H2
InChIKeySSHOGZXSHSNFPY-UHFFFAOYSA-N
XLogP3.12
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.76
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethanol 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

4-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]butan-1-ol
CID 107342549
2-[2-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]ethoxy]ethanol
CID 63057204
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol
CID 107342223
5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxamide
CID 164915294
methyl 5-[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]propan-2-yloxy]benzo[c][2,6]naphthyridine-8-carboxylate
CID 175503636
N-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
CID 171065946
2-[3-chloro-4-(trifluoromethoxy)phenyl]acetaldehyde
CID 146002660
2-[3-[(4-tert-butylphenyl)methylamino]propoxy]ethanol
CID 103992731
2-amino-3-[3-chloro-4-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride
CID 170892599
N-[(3,4-dichlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 60732872
3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine
CID 17207813
5-[[3-(trifluoromethoxy)phenyl]methylamino]pentan-1-ol
CID 107302851

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethanol?
The IUPAC name of 2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethanol (CID 171065908) is 2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethanol.
What is the SMILES notation for 2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethanol?
The canonical SMILES for 2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethanol is OCCOCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethanol?
The InChIKey is SSHOGZXSHSNFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF3NO3/c15-12-9-11(3-4-13(12)22-14(16,17)18)10-19-5-1-2-7-21-8-6-20/h3-4,9,19-20H,1-2,5-8,10H2.
What are the key properties of 2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethanol?
2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethanol has a molecular weight of 341.76 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethanol is sourced from PubChem (CID 171065908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).