N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline

C13H16F3N3O2 — CID 106618663

IUPACN-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline
SMILESCN(CC1CCCN1)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C13H16F3N3O2/c1-18(8-9-3-2-6-17-9)12-5-4-10(19(20)21)7-11(12)13(14,15)16/h4-5,7,9,17H,2-3,6,8H2,1H3
InChIKeyZXMDHAUHKCSUNR-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.80
Rot. Bonds4

About N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline

N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline (PubChem CID 106618663) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline
PubChem CID106618663
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC NameN-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline
SMILESCN(CC1CCCN1)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C13H16F3N3O2/c1-18(8-9-3-2-6-17-9)12-5-4-10(19(20)21)7-11(12)13(14,15)16/h4-5,7,9,17H,2-3,6,8H2,1H3
InChIKeyZXMDHAUHKCSUNR-UHFFFAOYSA-N
XLogP2.80
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.80
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

N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 133288024
N-methyl-6-nitro-N-[[(2R)-pyrrolidin-2-yl]methyl]quinoxalin-2-amine
CID 97164338
2-methyl-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619611
N-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]azetidin-3-amine
CID 66181419
2-chloro-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619709
N-cyclopropyl-2-iodo-4-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106640984
5-fluoro-N-methyl-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106642153
2-chloro-N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607127
5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-nitrobenzonitrile
CID 106618500
N-cyclopropyl-2-methyl-5-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641222
2-bromo-N-cyclopropyl-4-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106640951
N-(2-methoxyethyl)-2-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106620883

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline?
The IUPAC name of N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline (CID 106618663) is N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline is CN(CC1CCCN1)c1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline?
The InChIKey is ZXMDHAUHKCSUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-18(8-9-3-2-6-17-9)12-5-4-10(19(20)21)7-11(12)13(14,15)16/h4-5,7,9,17H,2-3,6,8H2,1H3.
What are the key properties of N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline?
N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline has a molecular weight of 303.28 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 106618663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).