1-[1-[2-(difluoromethyl)-4-nitrophenyl]pyrrolidin-3-yl]-N-methylmethanamine

C13H17F2N3O2 — CID 63736160

IUPAC1-[1-[2-(difluoromethyl)-4-nitrophenyl]pyrrolidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCN(c2ccc([N+](=O)[O-])cc2C(F)F)C1
InChIInChI=1S/C13H17F2N3O2/c1-16-7-9-4-5-17(8-9)12-3-2-10(18(19)20)6-11(12)13(14)15/h2-3,6,9,13,16H,4-5,7-8H2,1H3
InChIKeyCRUMKMJKFHHBAX-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.58
Rot. Bonds5

About 1-[1-[2-(difluoromethyl)-4-nitrophenyl]pyrrolidin-3-yl]-N-methylmethanamine

1-[1-[2-(difluoromethyl)-4-nitrophenyl]pyrrolidin-3-yl]-N-methylmethanamine (PubChem CID 63736160) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is 1-[1-[2-(difluoromethyl)-4-nitrophenyl]pyrrolidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[2-(difluoromethyl)-4-nitrophenyl]pyrrolidin-3-yl]-N-methylmethanamine
PubChem CID63736160
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC Name1-[1-[2-(difluoromethyl)-4-nitrophenyl]pyrrolidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCN(c2ccc([N+](=O)[O-])cc2C(F)F)C1
InChIInChI=1S/C13H17F2N3O2/c1-16-7-9-4-5-17(8-9)12-3-2-10(18(19)20)6-11(12)13(14)15/h2-3,6,9,13,16H,4-5,7-8H2,1H3
InChIKeyCRUMKMJKFHHBAX-UHFFFAOYSA-N
XLogP2.58
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-[2-(difluoromethyl)-4-nitrophenyl]piperidin-4-yl]-N-methylmethanamine
CID 63735308
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-5-nitrobenzamide
CID 63267846
1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpiperazine
CID 55229458
[4-[2-(difluoromethyl)-4-nitrophenyl]morpholin-2-yl]methanamine
CID 114399445
2-(difluoromethyl)-N-[(1-methylpiperidin-3-yl)methyl]-4-nitroaniline
CID 63734085
N-methyl-1-[1-(3-nitrophenyl)piperidin-4-yl]methanamine
CID 63249523
2-[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 113248015
N-[[1-(2-bromo-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241451
N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241404
[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 67148678
1-[1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63267403
N-methyl-1-[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methanamine
CID 61205011

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(difluoromethyl)-4-nitrophenyl]pyrrolidin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[2-(difluoromethyl)-4-nitrophenyl]pyrrolidin-3-yl]-N-methylmethanamine (CID 63736160) is 1-[1-[2-(difluoromethyl)-4-nitrophenyl]pyrrolidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[2-(difluoromethyl)-4-nitrophenyl]pyrrolidin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[2-(difluoromethyl)-4-nitrophenyl]pyrrolidin-3-yl]-N-methylmethanamine is CNCC1CCN(c2ccc([N+](=O)[O-])cc2C(F)F)C1.
What is the InChIKey of 1-[1-[2-(difluoromethyl)-4-nitrophenyl]pyrrolidin-3-yl]-N-methylmethanamine?
The InChIKey is CRUMKMJKFHHBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c1-16-7-9-4-5-17(8-9)12-3-2-10(18(19)20)6-11(12)13(14)15/h2-3,6,9,13,16H,4-5,7-8H2,1H3.
What are the key properties of 1-[1-[2-(difluoromethyl)-4-nitrophenyl]pyrrolidin-3-yl]-N-methylmethanamine?
1-[1-[2-(difluoromethyl)-4-nitrophenyl]pyrrolidin-3-yl]-N-methylmethanamine has a molecular weight of 285.29 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(difluoromethyl)-4-nitrophenyl]pyrrolidin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 63736160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).