3-[[[(2S)-1-(2,6-difluorophenyl)propan-2-yl]amino]methyl]phenol

C16H17F2NO — CID 93362092

IUPAC3-[[[(2S)-1-(2,6-difluorophenyl)propan-2-yl]amino]methyl]phenol
SMILESC[C@@H](Cc1c(F)cccc1F)NCc1cccc(O)c1
InChIInChI=1S/C16H17F2NO/c1-11(8-14-15(17)6-3-7-16(14)18)19-10-12-4-2-5-13(20)9-12/h2-7,9,11,19-20H,8,10H2,1H3/t11-/m0/s1
InChIKeyBQYDUFMUVOAKRE-NSHDSACASA-N
MW277.31 g/mol
LogP3.39
Rot. Bonds5

About 3-[[[(2S)-1-(2,6-difluorophenyl)propan-2-yl]amino]methyl]phenol

3-[[[(2S)-1-(2,6-difluorophenyl)propan-2-yl]amino]methyl]phenol (PubChem CID 93362092) has the molecular formula C16H17F2NO and a molecular weight of 277.31 g/mol. Its IUPAC name is 3-[[[(2S)-1-(2,6-difluorophenyl)propan-2-yl]amino]methyl]phenol.

Molecular Properties

Compound Name3-[[[(2S)-1-(2,6-difluorophenyl)propan-2-yl]amino]methyl]phenol
PubChem CID93362092
Molecular FormulaC16H17F2NO
Molecular Weight277.31 g/mol
Exact Mass277.13
IUPAC Name3-[[[(2S)-1-(2,6-difluorophenyl)propan-2-yl]amino]methyl]phenol
SMILESC[C@@H](Cc1c(F)cccc1F)NCc1cccc(O)c1
InChIInChI=1S/C16H17F2NO/c1-11(8-14-15(17)6-3-7-16(14)18)19-10-12-4-2-5-13(20)9-12/h2-7,9,11,19-20H,8,10H2,1H3/t11-/m0/s1
InChIKeyBQYDUFMUVOAKRE-NSHDSACASA-N
XLogP3.39
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]phenol
CID 60943467
3-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]benzonitrile
CID 60942834
N-[(4-bromo-3-fluorophenyl)methyl]-1-(2,6-difluorophenyl)propan-2-amine
CID 81432181
3-[(butan-2-ylamino)methyl]phenol
CID 43177331
1-(2,6-difluorophenyl)-N-(pyridin-3-ylmethyl)propan-2-amine
CID 54864314
3-[[1-(dimethylamino)propan-2-ylamino]methyl]phenol
CID 82946106
1-(2,6-difluorophenyl)-N-(furan-3-ylmethyl)propan-2-amine
CID 63000728
N-[(2,6-difluorophenyl)methyl]-1-phenylpropan-2-amine
CID 63010379
N-[(5-bromothiophen-3-yl)methyl]-1-(2,6-difluorophenyl)propan-2-amine
CID 54864200
6-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]pyridin-3-ol
CID 79781325
propane;3-[(propan-2-ylamino)methyl]phenol
CID 143074534
1-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]propan-2-amine
CID 115592338

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-1-(2,6-difluorophenyl)propan-2-yl]amino]methyl]phenol?
The IUPAC name of 3-[[[(2S)-1-(2,6-difluorophenyl)propan-2-yl]amino]methyl]phenol (CID 93362092) is 3-[[[(2S)-1-(2,6-difluorophenyl)propan-2-yl]amino]methyl]phenol.
What is the SMILES notation for 3-[[[(2S)-1-(2,6-difluorophenyl)propan-2-yl]amino]methyl]phenol?
The canonical SMILES for 3-[[[(2S)-1-(2,6-difluorophenyl)propan-2-yl]amino]methyl]phenol is C[C@@H](Cc1c(F)cccc1F)NCc1cccc(O)c1.
What is the InChIKey of 3-[[[(2S)-1-(2,6-difluorophenyl)propan-2-yl]amino]methyl]phenol?
The InChIKey is BQYDUFMUVOAKRE-NSHDSACASA-N. The full InChI is InChI=1S/C16H17F2NO/c1-11(8-14-15(17)6-3-7-16(14)18)19-10-12-4-2-5-13(20)9-12/h2-7,9,11,19-20H,8,10H2,1H3/t11-/m0/s1.
What are the key properties of 3-[[[(2S)-1-(2,6-difluorophenyl)propan-2-yl]amino]methyl]phenol?
3-[[[(2S)-1-(2,6-difluorophenyl)propan-2-yl]amino]methyl]phenol has a molecular weight of 277.31 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-1-(2,6-difluorophenyl)propan-2-yl]amino]methyl]phenol is sourced from PubChem (CID 93362092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).