[4-[2-(difluoromethyl)-4-nitrophenyl]morpholin-2-yl]methanamine

C12H15F2N3O3 — CID 114399445

IUPAC[4-[2-(difluoromethyl)-4-nitrophenyl]morpholin-2-yl]methanamine
SMILESNCC1CN(c2ccc([N+](=O)[O-])cc2C(F)F)CCO1
InChIInChI=1S/C12H15F2N3O3/c13-12(14)10-5-8(17(18)19)1-2-11(10)16-3-4-20-9(6-15)7-16/h1-2,5,9,12H,3-4,6-7,15H2
InChIKeyBWVHEGCMRFWNQE-UHFFFAOYSA-N
MW287.27 g/mol
LogP1.70
Rot. Bonds4

About [4-[2-(difluoromethyl)-4-nitrophenyl]morpholin-2-yl]methanamine

[4-[2-(difluoromethyl)-4-nitrophenyl]morpholin-2-yl]methanamine (PubChem CID 114399445) has the molecular formula C12H15F2N3O3 and a molecular weight of 287.27 g/mol. Its IUPAC name is [4-[2-(difluoromethyl)-4-nitrophenyl]morpholin-2-yl]methanamine.

Molecular Properties

Compound Name[4-[2-(difluoromethyl)-4-nitrophenyl]morpholin-2-yl]methanamine
PubChem CID114399445
Molecular FormulaC12H15F2N3O3
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Name[4-[2-(difluoromethyl)-4-nitrophenyl]morpholin-2-yl]methanamine
SMILESNCC1CN(c2ccc([N+](=O)[O-])cc2C(F)F)CCO1
InChIInChI=1S/C12H15F2N3O3/c13-12(14)10-5-8(17(18)19)1-2-11(10)16-3-4-20-9(6-15)7-16/h1-2,5,9,12H,3-4,6-7,15H2
InChIKeyBWVHEGCMRFWNQE-UHFFFAOYSA-N
XLogP1.70
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpiperazine
CID 55229458
1-[4-(2-methyl-4-nitrophenyl)morpholin-2-yl]ethanamine
CID 115315768
1-[1-[2-(difluoromethyl)-4-nitrophenyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63736160
[4-(5-nitro-1,3-benzoxazol-2-yl)morpholin-2-yl]methanamine
CID 114399352
1-[1-[2-(difluoromethyl)-4-nitrophenyl]piperidin-4-yl]-N-methylmethanamine
CID 63735308
2-[4-(2-chloro-4-nitrophenyl)morpholin-2-yl]acetic acid
CID 66435372
[4-(3-nitro-4-pyridinyl)morpholin-2-yl]methanamine
CID 114399426
4-(2-amino-4-nitrophenyl)morpholine-2-carbonitrile
CID 79675221
4-[2-(difluoromethoxy)-4-nitrophenyl]morpholine-2-carbonitrile
CID 133467733
(2S)-2-ethyl-4-(4-nitrophenyl)morpholine
CID 95151191
2-(2-methylmorpholin-4-yl)-5-nitroaniline
CID 55080390
1-[4-(2-iodo-4-nitrophenyl)morpholin-2-yl]ethanamine
CID 115315849

Frequently Asked Questions

What is the IUPAC name of [4-[2-(difluoromethyl)-4-nitrophenyl]morpholin-2-yl]methanamine?
The IUPAC name of [4-[2-(difluoromethyl)-4-nitrophenyl]morpholin-2-yl]methanamine (CID 114399445) is [4-[2-(difluoromethyl)-4-nitrophenyl]morpholin-2-yl]methanamine.
What is the SMILES notation for [4-[2-(difluoromethyl)-4-nitrophenyl]morpholin-2-yl]methanamine?
The canonical SMILES for [4-[2-(difluoromethyl)-4-nitrophenyl]morpholin-2-yl]methanamine is NCC1CN(c2ccc([N+](=O)[O-])cc2C(F)F)CCO1.
What is the InChIKey of [4-[2-(difluoromethyl)-4-nitrophenyl]morpholin-2-yl]methanamine?
The InChIKey is BWVHEGCMRFWNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O3/c13-12(14)10-5-8(17(18)19)1-2-11(10)16-3-4-20-9(6-15)7-16/h1-2,5,9,12H,3-4,6-7,15H2.
What are the key properties of [4-[2-(difluoromethyl)-4-nitrophenyl]morpholin-2-yl]methanamine?
[4-[2-(difluoromethyl)-4-nitrophenyl]morpholin-2-yl]methanamine has a molecular weight of 287.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(difluoromethyl)-4-nitrophenyl]morpholin-2-yl]methanamine is sourced from PubChem (CID 114399445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).