3-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol

C13H17ClF3NO3 — CID 63899405

IUPAC3-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol
SMILESCOCCNCc1ccc(OCC(O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C13H17ClF3NO3/c1-20-5-4-18-7-9-2-3-11(10(14)6-9)21-8-12(19)13(15,16)17/h2-3,6,12,18-19H,4-5,7-8H2,1H3
InChIKeyGICCTLBXDUZZNQ-UHFFFAOYSA-N
MW327.73 g/mol
LogP2.38
Rot. Bonds8

About 3-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol

3-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol (PubChem CID 63899405) has the molecular formula C13H17ClF3NO3 and a molecular weight of 327.73 g/mol. Its IUPAC name is 3-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol
PubChem CID63899405
Molecular FormulaC13H17ClF3NO3
Molecular Weight327.73 g/mol
Exact Mass327.08
IUPAC Name3-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol
SMILESCOCCNCc1ccc(OCC(O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C13H17ClF3NO3/c1-20-5-4-18-7-9-2-3-11(10(14)6-9)21-8-12(19)13(15,16)17/h2-3,6,12,18-19H,4-5,7-8H2,1H3
InChIKeyGICCTLBXDUZZNQ-UHFFFAOYSA-N
XLogP2.38
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.73
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]-1,1,1-trifluoropropan-2-ol
CID 63902473
N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]-2-methoxyethanamine
CID 65365160
1-[4-[(2-methoxyethylamino)methyl]-2-(trifluoromethyl)phenoxy]propan-2-ol
CID 63320117
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 132843684
1,1,1-trifluoro-3-[2-fluoro-4-(propylaminomethyl)phenoxy]propan-2-ol
CID 107687401
2-[2-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]ethoxy]ethanol
CID 63057204
N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062511
N-[[4-ethoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 63320023
2-methoxy-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]ethanamine
CID 39366584
1,1,1-trifluoro-3-[2-fluoro-4-(methylaminomethyl)phenoxy]propan-2-ol
CID 107686792
N-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 81294847
2-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile
CID 63057712

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol (CID 63899405) is 3-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol is COCCNCc1ccc(OCC(O)C(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol?
The InChIKey is GICCTLBXDUZZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3NO3/c1-20-5-4-18-7-9-2-3-11(10(14)6-9)21-8-12(19)13(15,16)17/h2-3,6,12,18-19H,4-5,7-8H2,1H3.
What are the key properties of 3-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol?
3-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol has a molecular weight of 327.73 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 63899405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).