3-(2,2-difluoroethoxy)-4-methyl-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]aniline

C15H21F2NO2 — CID 124628141

IUPAC3-(2,2-difluoroethoxy)-4-methyl-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]aniline
SMILESCc1ccc(N[C@@H](C)[C@@H]2CCOC2)cc1OCC(F)F
InChIInChI=1S/C15H21F2NO2/c1-10-3-4-13(7-14(10)20-9-15(16)17)18-11(2)12-5-6-19-8-12/h3-4,7,11-12,15,18H,5-6,8-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyJUHQISIZYYVWIP-NWDGAFQWSA-N
MW285.33 g/mol
LogP3.48
Rot. Bonds6

About 3-(2,2-difluoroethoxy)-4-methyl-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]aniline

3-(2,2-difluoroethoxy)-4-methyl-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]aniline (PubChem CID 124628141) has the molecular formula C15H21F2NO2 and a molecular weight of 285.33 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-4-methyl-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]aniline.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-4-methyl-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]aniline
PubChem CID124628141
Molecular FormulaC15H21F2NO2
Molecular Weight285.33 g/mol
Exact Mass285.15
IUPAC Name3-(2,2-difluoroethoxy)-4-methyl-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]aniline
SMILESCc1ccc(N[C@@H](C)[C@@H]2CCOC2)cc1OCC(F)F
InChIInChI=1S/C15H21F2NO2/c1-10-3-4-13(7-14(10)20-9-15(16)17)18-11(2)12-5-6-19-8-12/h3-4,7,11-12,15,18H,5-6,8-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyJUHQISIZYYVWIP-NWDGAFQWSA-N
XLogP3.48
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-methoxy-N-[1-(oxolan-3-yl)ethyl]aniline
CID 114838689
2-(5-fluoro-2-methylphenoxy)-N-methyl-1-(oxolan-3-yl)ethanamine
CID 102981002
3-chloro-N-[1-(oxolan-3-yl)ethyl]-4-propoxyaniline
CID 115917798
3-methyl-4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 115886075
3-bromo-N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 107335961
N-(3-ethoxy-4-methylphenyl)oxolan-3-amine
CID 115744217
N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 115916988
2-ethoxy-4-methyl-N-[1-(oxolan-3-yl)ethyl]aniline
CID 115929063
4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 113350229
2-chloro-1-N,1-N-dimethyl-4-N-[1-(oxolan-3-yl)ethyl]benzene-1,4-diamine
CID 115929193
(2S)-2-[3-(2,2-difluoroethoxy)-4-methylanilino]-N-(ethylcarbamoyl)propanamide
CID 94818789
2,4-dimethyl-N-[1-(oxolan-3-yl)ethyl]aniline
CID 115925815

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-4-methyl-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]aniline?
The IUPAC name of 3-(2,2-difluoroethoxy)-4-methyl-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]aniline (CID 124628141) is 3-(2,2-difluoroethoxy)-4-methyl-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]aniline.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-4-methyl-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]aniline?
The canonical SMILES for 3-(2,2-difluoroethoxy)-4-methyl-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]aniline is Cc1ccc(N[C@@H](C)[C@@H]2CCOC2)cc1OCC(F)F.
What is the InChIKey of 3-(2,2-difluoroethoxy)-4-methyl-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]aniline?
The InChIKey is JUHQISIZYYVWIP-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H21F2NO2/c1-10-3-4-13(7-14(10)20-9-15(16)17)18-11(2)12-5-6-19-8-12/h3-4,7,11-12,15,18H,5-6,8-9H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of 3-(2,2-difluoroethoxy)-4-methyl-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]aniline?
3-(2,2-difluoroethoxy)-4-methyl-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]aniline has a molecular weight of 285.33 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-4-methyl-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]aniline is sourced from PubChem (CID 124628141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).