1-(2,2-difluoroethylamino)-3-(3-methoxyphenoxy)propan-2-ol

C12H17F2NO3 — CID 115406734

IUPAC1-(2,2-difluoroethylamino)-3-(3-methoxyphenoxy)propan-2-ol
SMILESCOc1cccc(OCC(O)CNCC(F)F)c1
InChIInChI=1S/C12H17F2NO3/c1-17-10-3-2-4-11(5-10)18-8-9(16)6-15-7-12(13)14/h2-5,9,12,15-16H,6-8H2,1H3
InChIKeyBKCTWVIRVQOFJZ-UHFFFAOYSA-N
MW261.27 g/mol
LogP1.29
Rot. Bonds8

About 1-(2,2-difluoroethylamino)-3-(3-methoxyphenoxy)propan-2-ol

1-(2,2-difluoroethylamino)-3-(3-methoxyphenoxy)propan-2-ol (PubChem CID 115406734) has the molecular formula C12H17F2NO3 and a molecular weight of 261.27 g/mol. Its IUPAC name is 1-(2,2-difluoroethylamino)-3-(3-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(2,2-difluoroethylamino)-3-(3-methoxyphenoxy)propan-2-ol
PubChem CID115406734
Molecular FormulaC12H17F2NO3
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name1-(2,2-difluoroethylamino)-3-(3-methoxyphenoxy)propan-2-ol
SMILESCOc1cccc(OCC(O)CNCC(F)F)c1
InChIInChI=1S/C12H17F2NO3/c1-17-10-3-2-4-11(5-10)18-8-9(16)6-15-7-12(13)14/h2-5,9,12,15-16H,6-8H2,1H3
InChIKeyBKCTWVIRVQOFJZ-UHFFFAOYSA-N
XLogP1.29
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]butan-1-ol
CID 106841822
1-(3-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol
CID 63964669
3-[[[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]methyl]pentan-3-ol
CID 65111897
1-[[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]-2-methylbutan-2-ol
CID 65111868
1-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-(3-methoxyphenoxy)propan-2-ol
CID 115454816
1-(1-hydroxypropan-2-ylamino)-3-(3-methoxyphenoxy)propan-2-ol
CID 60909725
1-iodo-3-(3-methoxyphenoxy)propan-2-ol
CID 86028408
(2S)-1-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol
CID 39826278
1-(3-ethoxyphenoxy)-3-(ethylamino)propan-2-ol
CID 62338062
1-[[2-methoxy-2-(3-methoxyphenyl)ethyl]amino]-3-(3-methylphenoxy)propan-2-ol
CID 70414430
1-(2-iodoanilino)-3-(3-methoxyphenoxy)propan-2-ol
CID 60901769
2-ethyl-2-[[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]butan-1-ol
CID 62518668

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethylamino)-3-(3-methoxyphenoxy)propan-2-ol?
The IUPAC name of 1-(2,2-difluoroethylamino)-3-(3-methoxyphenoxy)propan-2-ol (CID 115406734) is 1-(2,2-difluoroethylamino)-3-(3-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for 1-(2,2-difluoroethylamino)-3-(3-methoxyphenoxy)propan-2-ol?
The canonical SMILES for 1-(2,2-difluoroethylamino)-3-(3-methoxyphenoxy)propan-2-ol is COc1cccc(OCC(O)CNCC(F)F)c1.
What is the InChIKey of 1-(2,2-difluoroethylamino)-3-(3-methoxyphenoxy)propan-2-ol?
The InChIKey is BKCTWVIRVQOFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO3/c1-17-10-3-2-4-11(5-10)18-8-9(16)6-15-7-12(13)14/h2-5,9,12,15-16H,6-8H2,1H3.
What are the key properties of 1-(2,2-difluoroethylamino)-3-(3-methoxyphenoxy)propan-2-ol?
1-(2,2-difluoroethylamino)-3-(3-methoxyphenoxy)propan-2-ol has a molecular weight of 261.27 g/mol, XLogP of 1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethylamino)-3-(3-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 115406734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).