N-[[4-(2,2-difluoroethoxy)-3-nitrophenyl]methyl]propan-2-amine

C12H16F2N2O3 — CID 54939519

IUPACN-[[4-(2,2-difluoroethoxy)-3-nitrophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(OCC(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16F2N2O3/c1-8(2)15-6-9-3-4-11(19-7-12(13)14)10(5-9)16(17)18/h3-5,8,12,15H,6-7H2,1-2H3
InChIKeyLPORCMIYTCZJDD-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.74
Rot. Bonds7

About N-[[4-(2,2-difluoroethoxy)-3-nitrophenyl]methyl]propan-2-amine

N-[[4-(2,2-difluoroethoxy)-3-nitrophenyl]methyl]propan-2-amine (PubChem CID 54939519) has the molecular formula C12H16F2N2O3 and a molecular weight of 274.27 g/mol. Its IUPAC name is N-[[4-(2,2-difluoroethoxy)-3-nitrophenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(2,2-difluoroethoxy)-3-nitrophenyl]methyl]propan-2-amine
PubChem CID54939519
Molecular FormulaC12H16F2N2O3
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC NameN-[[4-(2,2-difluoroethoxy)-3-nitrophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(OCC(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16F2N2O3/c1-8(2)15-6-9-3-4-11(19-7-12(13)14)10(5-9)16(17)18/h3-5,8,12,15H,6-7H2,1-2H3
InChIKeyLPORCMIYTCZJDD-UHFFFAOYSA-N
XLogP2.74
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-methoxy-3-[2-nitro-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
CID 63930219
N-[(3-nitro-4-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 60881068
N-[[2-(2,2-difluoroethoxy)-5-nitrophenyl]methyl]propan-2-amine
CID 54939521
N-methyl-1-[4-(2-methylbutoxy)-3-nitrophenyl]methanamine
CID 62105475
1-[4-(2-methoxypropoxy)-3-nitrophenyl]-N-methylmethanamine
CID 113382678
N-[[3-(3-fluoropropoxy)-4-nitrophenyl]methyl]propan-2-amine
CID 81106175
N-[(4-nitro-3-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 62116749
2-methyl-3-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
CID 43311885
N-[(4-nitro-3-pentoxyphenyl)methyl]propan-2-amine
CID 62116061
N-[(3-cyclopentyloxy-4-nitrophenyl)methyl]propan-2-amine
CID 62116751
N-[(4-cyclohex-2-en-1-yloxy-3-nitrophenyl)methyl]propan-2-amine
CID 114619650
1-(4-ethyl-2-nitrophenoxy)propan-2-amine
CID 102689380

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,2-difluoroethoxy)-3-nitrophenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(2,2-difluoroethoxy)-3-nitrophenyl]methyl]propan-2-amine (CID 54939519) is N-[[4-(2,2-difluoroethoxy)-3-nitrophenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(2,2-difluoroethoxy)-3-nitrophenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(2,2-difluoroethoxy)-3-nitrophenyl]methyl]propan-2-amine is CC(C)NCc1ccc(OCC(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of N-[[4-(2,2-difluoroethoxy)-3-nitrophenyl]methyl]propan-2-amine?
The InChIKey is LPORCMIYTCZJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O3/c1-8(2)15-6-9-3-4-11(19-7-12(13)14)10(5-9)16(17)18/h3-5,8,12,15H,6-7H2,1-2H3.
What are the key properties of N-[[4-(2,2-difluoroethoxy)-3-nitrophenyl]methyl]propan-2-amine?
N-[[4-(2,2-difluoroethoxy)-3-nitrophenyl]methyl]propan-2-amine has a molecular weight of 274.27 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,2-difluoroethoxy)-3-nitrophenyl]methyl]propan-2-amine is sourced from PubChem (CID 54939519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).