ethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine

C16H26F3N3O2 — CID 145278846

IUPACethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESCC.CC.NC1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1
InChIInChI=1S/C12H14F3N3O2.2C2H6/c13-12(14,15)10-7-9(18(19)20)1-2-11(10)17-5-3-8(16)4-6-17;2*1-2/h1-2,7-8H,3-6,16H2;2*1-2H3
InChIKeyMXMRVHANFMTFHG-UHFFFAOYSA-N
MW349.40 g/mol
LogP4.59
Rot. Bonds2

About ethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine

ethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine (PubChem CID 145278846) has the molecular formula C16H26F3N3O2 and a molecular weight of 349.40 g/mol. Its IUPAC name is ethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine.

Molecular Properties

Compound Nameethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine
PubChem CID145278846
Molecular FormulaC16H26F3N3O2
Molecular Weight349.40 g/mol
Exact Mass349.20
IUPAC Nameethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESCC.CC.NC1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1
InChIInChI=1S/C12H14F3N3O2.2C2H6/c13-12(14,15)10-7-9(18(19)20)1-2-11(10)17-5-3-8(16)4-6-17;2*1-2/h1-2,7-8H,3-6,16H2;2*1-2H3
InChIKeyMXMRVHANFMTFHG-UHFFFAOYSA-N
XLogP4.59
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 54.59
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

5-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine
CID 79993039
1-(2-methyl-5-nitrophenyl)piperidin-4-amine
CID 62589225
N-[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]cyclopropanecarboxamide
CID 47072294
4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine
CID 133448776
tert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177301053
4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol
CID 52731616
(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 51984220
1-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylpyrrolidin-3-amine
CID 133301456
2-[4-nitro-2-(trifluoromethyl)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 133305746
N-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
CID 95187085
2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile
CID 67060532
tert-butyl formate;3,5-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine
CID 174586622

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine?
The IUPAC name of ethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine (CID 145278846) is ethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine.
What is the SMILES notation for ethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine?
The canonical SMILES for ethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine is CC.CC.NC1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1.
What is the InChIKey of ethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine?
The InChIKey is MXMRVHANFMTFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2.2C2H6/c13-12(14,15)10-7-9(18(19)20)1-2-11(10)17-5-3-8(16)4-6-17;2*1-2/h1-2,7-8H,3-6,16H2;2*1-2H3.
What are the key properties of ethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine?
ethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine has a molecular weight of 349.40 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine is sourced from PubChem (CID 145278846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).