4-fluoro-5-hydroxy-2-[[(2S)-1-methoxypropan-2-yl]amino]benzaldehyde

C11H14FNO3 — CID 88865461

IUPAC4-fluoro-5-hydroxy-2-[[(2S)-1-methoxypropan-2-yl]amino]benzaldehyde
SMILESCOC[C@H](C)Nc1cc(F)c(O)cc1C=O
InChIInChI=1S/C11H14FNO3/c1-7(6-16-2)13-10-4-9(12)11(15)3-8(10)5-14/h3-5,7,13,15H,6H2,1-2H3/t7-/m0/s1
InChIKeyUAXNRKDEFBENSM-ZETCQYMHSA-N
MW227.23 g/mol
LogP1.79
Rot. Bonds5

About 4-fluoro-5-hydroxy-2-[[(2S)-1-methoxypropan-2-yl]amino]benzaldehyde

4-fluoro-5-hydroxy-2-[[(2S)-1-methoxypropan-2-yl]amino]benzaldehyde (PubChem CID 88865461) has the molecular formula C11H14FNO3 and a molecular weight of 227.23 g/mol. Its IUPAC name is 4-fluoro-5-hydroxy-2-[[(2S)-1-methoxypropan-2-yl]amino]benzaldehyde.

Molecular Properties

Compound Name4-fluoro-5-hydroxy-2-[[(2S)-1-methoxypropan-2-yl]amino]benzaldehyde
PubChem CID88865461
Molecular FormulaC11H14FNO3
Molecular Weight227.23 g/mol
Exact Mass227.10
IUPAC Name4-fluoro-5-hydroxy-2-[[(2S)-1-methoxypropan-2-yl]amino]benzaldehyde
SMILESCOC[C@H](C)Nc1cc(F)c(O)cc1C=O
InChIInChI=1S/C11H14FNO3/c1-7(6-16-2)13-10-4-9(12)11(15)3-8(10)5-14/h3-5,7,13,15H,6H2,1-2H3/t7-/m0/s1
InChIKeyUAXNRKDEFBENSM-ZETCQYMHSA-N
XLogP1.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-fluoro-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 113394224
methyl 5-fluoro-2-(1-methoxypropan-2-ylamino)benzoate
CID 62536813
2-fluoro-N-(1-methoxypropan-2-yl)-5-(trifluoromethyl)aniline
CID 55144774
2-fluoro-5-methoxy-1-N-(1-methoxypropan-2-yl)benzene-1,4-diamine
CID 107258627
5-fluoro-N-[(2R)-1-methoxypropan-2-yl]-2-methylaniline
CID 94473006
4-fluoro-N-(1-methoxypropan-2-yl)-2-(trifluoromethylsulfonyl)aniline
CID 62891619
methyl 2,3-difluoro-4-(1-methoxypropan-2-ylamino)benzoate
CID 79838264
3-fluoro-5-(1-methoxypropan-2-ylamino)-4-methylbenzonitrile
CID 62534320
4-fluoro-1-N-(1-methoxypropan-2-yl)-5-propan-2-yloxybenzene-1,2-diamine
CID 55216085
3-(1-methoxypropan-2-ylamino)-2,6-dimethylphenol
CID 62536428
5-chloro-N-(1-methoxypropan-2-yl)-2-methylaniline
CID 62534108
6-fluoro-7-(1-methoxypropan-2-ylamino)-3,4-dihydro-1H-quinolin-2-one
CID 62535653

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-hydroxy-2-[[(2S)-1-methoxypropan-2-yl]amino]benzaldehyde?
The IUPAC name of 4-fluoro-5-hydroxy-2-[[(2S)-1-methoxypropan-2-yl]amino]benzaldehyde (CID 88865461) is 4-fluoro-5-hydroxy-2-[[(2S)-1-methoxypropan-2-yl]amino]benzaldehyde.
What is the SMILES notation for 4-fluoro-5-hydroxy-2-[[(2S)-1-methoxypropan-2-yl]amino]benzaldehyde?
The canonical SMILES for 4-fluoro-5-hydroxy-2-[[(2S)-1-methoxypropan-2-yl]amino]benzaldehyde is COC[C@H](C)Nc1cc(F)c(O)cc1C=O.
What is the InChIKey of 4-fluoro-5-hydroxy-2-[[(2S)-1-methoxypropan-2-yl]amino]benzaldehyde?
The InChIKey is UAXNRKDEFBENSM-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14FNO3/c1-7(6-16-2)13-10-4-9(12)11(15)3-8(10)5-14/h3-5,7,13,15H,6H2,1-2H3/t7-/m0/s1.
What are the key properties of 4-fluoro-5-hydroxy-2-[[(2S)-1-methoxypropan-2-yl]amino]benzaldehyde?
4-fluoro-5-hydroxy-2-[[(2S)-1-methoxypropan-2-yl]amino]benzaldehyde has a molecular weight of 227.23 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-hydroxy-2-[[(2S)-1-methoxypropan-2-yl]amino]benzaldehyde is sourced from PubChem (CID 88865461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).