1-(cyclopropylamino)-3-(2-fluoro-4-nitrophenoxy)-2-methylpropan-2-ol

C13H17FN2O4 — CID 66336708

IUPAC1-(cyclopropylamino)-3-(2-fluoro-4-nitrophenoxy)-2-methylpropan-2-ol
SMILESCC(O)(CNC1CC1)COc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H17FN2O4/c1-13(17,7-15-9-2-3-9)8-20-12-5-4-10(16(18)19)6-11(12)14/h4-6,9,15,17H,2-3,7-8H2,1H3
InChIKeyNZQPNJRXDZQEKD-UHFFFAOYSA-N
MW284.29 g/mol
LogP1.62
Rot. Bonds7

About 1-(cyclopropylamino)-3-(2-fluoro-4-nitrophenoxy)-2-methylpropan-2-ol

1-(cyclopropylamino)-3-(2-fluoro-4-nitrophenoxy)-2-methylpropan-2-ol (PubChem CID 66336708) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 1-(cyclopropylamino)-3-(2-fluoro-4-nitrophenoxy)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(cyclopropylamino)-3-(2-fluoro-4-nitrophenoxy)-2-methylpropan-2-ol
PubChem CID66336708
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name1-(cyclopropylamino)-3-(2-fluoro-4-nitrophenoxy)-2-methylpropan-2-ol
SMILESCC(O)(CNC1CC1)COc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H17FN2O4/c1-13(17,7-15-9-2-3-9)8-20-12-5-4-10(16(18)19)6-11(12)14/h4-6,9,15,17H,2-3,7-8H2,1H3
InChIKeyNZQPNJRXDZQEKD-UHFFFAOYSA-N
XLogP1.62
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2-fluoro-4-nitrophenoxy)methyl]prop-2-enyl]cyclopropanamine
CID 103066948
1-(3-bromo-5-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol
CID 103588492
1-cyclopropyl-2-(2-fluoro-4-nitrophenoxy)ethanone
CID 63903842
1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol
CID 107716495
2-amino-2-cyclopropyl-3-(2-fluoro-4-nitrophenoxy)propanamide
CID 63920907
ethyl 2-(2-fluoro-4-nitrophenoxy)acetate
CID 43259205
1-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]-2-methylpropan-2-ol
CID 60882004
2-(cyclopropylamino)-4-(2-fluoro-4-nitrophenoxy)butanenitrile
CID 63027890
1-(chloromethoxy)-2-fluoro-4-nitrobenzene
CID 79530789
1-butoxy-2-fluoro-4-nitrobenzene
CID 69029927
1-[3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-2-ol
CID 77161954
4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65256974

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylamino)-3-(2-fluoro-4-nitrophenoxy)-2-methylpropan-2-ol?
The IUPAC name of 1-(cyclopropylamino)-3-(2-fluoro-4-nitrophenoxy)-2-methylpropan-2-ol (CID 66336708) is 1-(cyclopropylamino)-3-(2-fluoro-4-nitrophenoxy)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(cyclopropylamino)-3-(2-fluoro-4-nitrophenoxy)-2-methylpropan-2-ol?
The canonical SMILES for 1-(cyclopropylamino)-3-(2-fluoro-4-nitrophenoxy)-2-methylpropan-2-ol is CC(O)(CNC1CC1)COc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 1-(cyclopropylamino)-3-(2-fluoro-4-nitrophenoxy)-2-methylpropan-2-ol?
The InChIKey is NZQPNJRXDZQEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-13(17,7-15-9-2-3-9)8-20-12-5-4-10(16(18)19)6-11(12)14/h4-6,9,15,17H,2-3,7-8H2,1H3.
What are the key properties of 1-(cyclopropylamino)-3-(2-fluoro-4-nitrophenoxy)-2-methylpropan-2-ol?
1-(cyclopropylamino)-3-(2-fluoro-4-nitrophenoxy)-2-methylpropan-2-ol has a molecular weight of 284.29 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylamino)-3-(2-fluoro-4-nitrophenoxy)-2-methylpropan-2-ol is sourced from PubChem (CID 66336708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).