4-[(1S)-1-amino-2-methoxyethyl]-2,6-difluoroaniline

C9H12F2N2O — CID 131118509

IUPAC4-[(1S)-1-amino-2-methoxyethyl]-2,6-difluoroaniline
SMILESCOC[C@@H](N)c1cc(F)c(N)c(F)c1
InChIInChI=1S/C9H12F2N2O/c1-14-4-8(12)5-2-6(10)9(13)7(11)3-5/h2-3,8H,4,12-13H2,1H3/t8-/m1/s1
InChIKeyCSPYWASHNIOGIU-MRVPVSSYSA-N
MW202.20 g/mol
LogP1.19
Rot. Bonds3

About 4-[(1S)-1-amino-2-methoxyethyl]-2,6-difluoroaniline

4-[(1S)-1-amino-2-methoxyethyl]-2,6-difluoroaniline (PubChem CID 131118509) has the molecular formula C9H12F2N2O and a molecular weight of 202.20 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2-methoxyethyl]-2,6-difluoroaniline.

Molecular Properties

Compound Name4-[(1S)-1-amino-2-methoxyethyl]-2,6-difluoroaniline
PubChem CID131118509
Molecular FormulaC9H12F2N2O
Molecular Weight202.20 g/mol
Exact Mass202.09
IUPAC Name4-[(1S)-1-amino-2-methoxyethyl]-2,6-difluoroaniline
SMILESCOC[C@@H](N)c1cc(F)c(N)c(F)c1
InChIInChI=1S/C9H12F2N2O/c1-14-4-8(12)5-2-6(10)9(13)7(11)3-5/h2-3,8H,4,12-13H2,1H3/t8-/m1/s1
InChIKeyCSPYWASHNIOGIU-MRVPVSSYSA-N
XLogP1.19
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.20
LogP ≤ 51.19
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

(1R)-1-(3,5-difluorophenyl)-2-methoxyethanamine
CID 55272435
(1R)-1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methoxyethanamine
CID 125466594
(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methoxyethanamine
CID 118021265
1-(3,5-dichlorophenyl)-2-methoxyethanamine
CID 112693325
(1S)-1-(3,5-dibromophenyl)-2-methoxyethanamine
CID 131077040
(1R)-2-methoxy-1-(2,4,6-trifluorophenyl)ethanamine
CID 131142487
1-(2,6-dimethyl-4-pyridinyl)-2-methoxyethanamine
CID 107503103
(1S)-2-methoxy-1-(2,4,6-trifluorophenyl)ethanamine
CID 130731385
1-(3-fluorophenyl)-2-methoxyethanamine
CID 45283501
(1R)-1-(3-fluoro-4-nitrophenyl)-2-methoxyethanamine
CID 11063781
3-[(1S)-1-amino-2-methoxyethyl]aniline
CID 55291978
(1R)-2-methoxy-1-phenylethanamine
CID 11019045

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2-methoxyethyl]-2,6-difluoroaniline?
The IUPAC name of 4-[(1S)-1-amino-2-methoxyethyl]-2,6-difluoroaniline (CID 131118509) is 4-[(1S)-1-amino-2-methoxyethyl]-2,6-difluoroaniline.
What is the SMILES notation for 4-[(1S)-1-amino-2-methoxyethyl]-2,6-difluoroaniline?
The canonical SMILES for 4-[(1S)-1-amino-2-methoxyethyl]-2,6-difluoroaniline is COC[C@@H](N)c1cc(F)c(N)c(F)c1.
What is the InChIKey of 4-[(1S)-1-amino-2-methoxyethyl]-2,6-difluoroaniline?
The InChIKey is CSPYWASHNIOGIU-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H12F2N2O/c1-14-4-8(12)5-2-6(10)9(13)7(11)3-5/h2-3,8H,4,12-13H2,1H3/t8-/m1/s1.
What are the key properties of 4-[(1S)-1-amino-2-methoxyethyl]-2,6-difluoroaniline?
4-[(1S)-1-amino-2-methoxyethyl]-2,6-difluoroaniline has a molecular weight of 202.20 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2-methoxyethyl]-2,6-difluoroaniline is sourced from PubChem (CID 131118509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).