1-[(4-chlorophenyl)methoxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol

C12H15ClF3NO3 — CID 82721875

IUPAC1-[(4-chlorophenyl)methoxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol
SMILESOC(CNOCC(F)(F)F)COCc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClF3NO3/c13-10-3-1-9(2-4-10)6-19-7-11(18)5-17-20-8-12(14,15)16/h1-4,11,17-18H,5-8H2
InChIKeyGMNPRXHVHDRQBH-UHFFFAOYSA-N
MW313.70 g/mol
LogP2.30
Rot. Bonds8

About 1-[(4-chlorophenyl)methoxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol

1-[(4-chlorophenyl)methoxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol (PubChem CID 82721875) has the molecular formula C12H15ClF3NO3 and a molecular weight of 313.70 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methoxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methoxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol
PubChem CID82721875
Molecular FormulaC12H15ClF3NO3
Molecular Weight313.70 g/mol
Exact Mass313.07
IUPAC Name1-[(4-chlorophenyl)methoxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol
SMILESOC(CNOCC(F)(F)F)COCc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClF3NO3/c13-10-3-1-9(2-4-10)6-19-7-11(18)5-17-20-8-12(14,15)16/h1-4,11,17-18H,5-8H2
InChIKeyGMNPRXHVHDRQBH-UHFFFAOYSA-N
XLogP2.30
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.70
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(tert-butylamino)-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 7024938
3-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]-2-hydroxypropanamide
CID 106174960
1-(3,4-dichlorophenoxy)-3-(2,2,2-trifluoroethoxyamino)propan-2-ol
CID 82721381
1-(butan-2-ylamino)-3-[(4-chlorophenyl)methoxy]propan-2-ol chloride
CID 53313843
1-[(4-chlorophenyl)methoxy]-3-(cyclopentylamino)propan-2-ol
CID 60635580
1-(2,5-dichlorophenyl)-2-(2,2,2-trifluoroethoxyamino)ethanol
CID 82722510
1-[(4-chlorophenyl)methoxy]-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 109411681
1-(2-bromoanilino)-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 60897419
1-[(4-chlorophenyl)methoxy]-3-(2-methylanilino)propan-2-ol
CID 60900159
(3S)-4-[(4-chlorophenyl)methoxy]-3-hydroxybutanenitrile
CID 71446146
1-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106247300
1-[(4-chlorophenyl)methoxy]-3-(oxan-4-ylamino)propan-2-ol
CID 60909101

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methoxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol?
The IUPAC name of 1-[(4-chlorophenyl)methoxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol (CID 82721875) is 1-[(4-chlorophenyl)methoxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol.
What is the SMILES notation for 1-[(4-chlorophenyl)methoxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol?
The canonical SMILES for 1-[(4-chlorophenyl)methoxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol is OC(CNOCC(F)(F)F)COCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methoxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol?
The InChIKey is GMNPRXHVHDRQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO3/c13-10-3-1-9(2-4-10)6-19-7-11(18)5-17-20-8-12(14,15)16/h1-4,11,17-18H,5-8H2.
What are the key properties of 1-[(4-chlorophenyl)methoxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol?
1-[(4-chlorophenyl)methoxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol has a molecular weight of 313.70 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methoxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol is sourced from PubChem (CID 82721875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).