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

C14H19F2N3O2 — CID 63735308

IUPAC1-[1-[2-(difluoromethyl)-4-nitrophenyl]piperidin-4-yl]-N-methylmethanamine
SMILESCNCC1CCN(c2ccc([N+](=O)[O-])cc2C(F)F)CC1
InChIInChI=1S/C14H19F2N3O2/c1-17-9-10-4-6-18(7-5-10)13-3-2-11(19(20)21)8-12(13)14(15)16/h2-3,8,10,14,17H,4-7,9H2,1H3
InChIKeyLKRYVEQTNPBESH-UHFFFAOYSA-N
MW299.32 g/mol
LogP2.97
Rot. Bonds5

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

1-[1-[2-(difluoromethyl)-4-nitrophenyl]piperidin-4-yl]-N-methylmethanamine (PubChem CID 63735308) has the molecular formula C14H19F2N3O2 and a molecular weight of 299.32 g/mol. Its IUPAC name is 1-[1-[2-(difluoromethyl)-4-nitrophenyl]piperidin-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[2-(difluoromethyl)-4-nitrophenyl]piperidin-4-yl]-N-methylmethanamine
PubChem CID63735308
Molecular FormulaC14H19F2N3O2
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name1-[1-[2-(difluoromethyl)-4-nitrophenyl]piperidin-4-yl]-N-methylmethanamine
SMILESCNCC1CCN(c2ccc([N+](=O)[O-])cc2C(F)F)CC1
InChIInChI=1S/C14H19F2N3O2/c1-17-9-10-4-6-18(7-5-10)13-3-2-11(19(20)21)8-12(13)14(15)16/h2-3,8,10,14,17H,4-7,9H2,1H3
InChIKeyLKRYVEQTNPBESH-UHFFFAOYSA-N
XLogP2.97
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.97
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]pyrrolidin-3-yl]-N-methylmethanamine
CID 63736160
1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpiperazine
CID 55229458
N-methyl-1-[1-(3-nitrophenyl)piperidin-4-yl]methanamine
CID 63249523
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-5-nitrobenzamide
CID 63267846
1-[1-(4-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63249355
[4-[2-(difluoromethyl)-4-nitrophenyl]morpholin-2-yl]methanamine
CID 114399445
N-methyl-1-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922494
1-[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 65343117
2-[1-[2-(difluoromethyl)-4-nitrophenyl]-4-hydroxypiperidin-4-yl]acetic acid
CID 156505979
N-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline
CID 63750415
N-methyl-1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922248
(2-fluoro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250522

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(difluoromethyl)-4-nitrophenyl]piperidin-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[2-(difluoromethyl)-4-nitrophenyl]piperidin-4-yl]-N-methylmethanamine (CID 63735308) is 1-[1-[2-(difluoromethyl)-4-nitrophenyl]piperidin-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[2-(difluoromethyl)-4-nitrophenyl]piperidin-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[2-(difluoromethyl)-4-nitrophenyl]piperidin-4-yl]-N-methylmethanamine is CNCC1CCN(c2ccc([N+](=O)[O-])cc2C(F)F)CC1.
What is the InChIKey of 1-[1-[2-(difluoromethyl)-4-nitrophenyl]piperidin-4-yl]-N-methylmethanamine?
The InChIKey is LKRYVEQTNPBESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O2/c1-17-9-10-4-6-18(7-5-10)13-3-2-11(19(20)21)8-12(13)14(15)16/h2-3,8,10,14,17H,4-7,9H2,1H3.
What are the key properties of 1-[1-[2-(difluoromethyl)-4-nitrophenyl]piperidin-4-yl]-N-methylmethanamine?
1-[1-[2-(difluoromethyl)-4-nitrophenyl]piperidin-4-yl]-N-methylmethanamine has a molecular weight of 299.32 g/mol, XLogP of 2.97, 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]piperidin-4-yl]-N-methylmethanamine is sourced from PubChem (CID 63735308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).