4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]aniline

C10H15FN2O — CID 134395559

IUPAC4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]aniline
SMILESCO[C@H](c1ccc(N)cc1)[C@H](N)CF
InChIInChI=1S/C10H15FN2O/c1-14-10(9(13)6-11)7-2-4-8(12)5-3-7/h2-5,9-10H,6,12-13H2,1H3/t9-,10-/m1/s1
InChIKeyWVIRLWBVRKZSJD-NXEZZACHSA-N
MW198.24 g/mol
LogP1.25
Rot. Bonds4

About 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]aniline

4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]aniline (PubChem CID 134395559) has the molecular formula C10H15FN2O and a molecular weight of 198.24 g/mol. Its IUPAC name is 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]aniline.

Molecular Properties

Compound Name4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]aniline
PubChem CID134395559
Molecular FormulaC10H15FN2O
Molecular Weight198.24 g/mol
Exact Mass198.12
IUPAC Name4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]aniline
SMILESCO[C@H](c1ccc(N)cc1)[C@H](N)CF
InChIInChI=1S/C10H15FN2O/c1-14-10(9(13)6-11)7-2-4-8(12)5-3-7/h2-5,9-10H,6,12-13H2,1H3/t9-,10-/m1/s1
InChIKeyWVIRLWBVRKZSJD-NXEZZACHSA-N
XLogP1.25
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzenethiol
CID 145467283
5-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]pyrimidin-2-amine
CID 75104520
(1R,2S)-3-fluoro-1-[4-(3-fluoropropylsulfanyl)phenyl]-1-methoxypropan-2-amine
CID 134395722
4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzamide
CID 134395435
3-fluoro-1-[4-(3-fluoroazetidin-1-yl)phenyl]-1-methoxypropan-2-amine
CID 145467339
N-[[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]methyl]methanesulfonamide
CID 90088134
3-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 145467661
3-fluoro-1-methoxy-1-(4-piperazin-1-ylphenyl)propan-2-amine
CID 142457120
N-[4-amino-1-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]butyl]hydroxylamine
CID 145467624
3-fluoro-1-methoxy-1-[4-(1-oxothiolan-3-yl)phenyl]propan-2-amine
CID 142457154
[(5S)-3-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 145468052
3-fluoro-1-methoxy-1-[4-[5-(methoxymethyl)-1,2-oxazolidin-3-yl]phenyl]propan-2-amine
CID 145467508

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]aniline?
The IUPAC name of 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]aniline (CID 134395559) is 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]aniline.
What is the SMILES notation for 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]aniline?
The canonical SMILES for 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]aniline is CO[C@H](c1ccc(N)cc1)[C@H](N)CF.
What is the InChIKey of 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]aniline?
The InChIKey is WVIRLWBVRKZSJD-NXEZZACHSA-N. The full InChI is InChI=1S/C10H15FN2O/c1-14-10(9(13)6-11)7-2-4-8(12)5-3-7/h2-5,9-10H,6,12-13H2,1H3/t9-,10-/m1/s1.
What are the key properties of 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]aniline?
4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]aniline has a molecular weight of 198.24 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]aniline is sourced from PubChem (CID 134395559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).