2-(difluoromethyl)-4-nitro-N-(1-pyridin-3-ylethyl)aniline

C14H13F2N3O2 — CID 63748816

IUPAC2-(difluoromethyl)-4-nitro-N-(1-pyridin-3-ylethyl)aniline
SMILESCC(Nc1ccc([N+](=O)[O-])cc1C(F)F)c1cccnc1
InChIInChI=1S/C14H13F2N3O2/c1-9(10-3-2-6-17-8-10)18-13-5-4-11(19(20)21)7-12(13)14(15)16/h2-9,14,18H,1H3
InChIKeyMBRDFZIMYZFWQE-UHFFFAOYSA-N
MW293.27 g/mol
LogP4.10
Rot. Bonds5

About 2-(difluoromethyl)-4-nitro-N-(1-pyridin-3-ylethyl)aniline

2-(difluoromethyl)-4-nitro-N-(1-pyridin-3-ylethyl)aniline (PubChem CID 63748816) has the molecular formula C14H13F2N3O2 and a molecular weight of 293.27 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-nitro-N-(1-pyridin-3-ylethyl)aniline.

Molecular Properties

Compound Name2-(difluoromethyl)-4-nitro-N-(1-pyridin-3-ylethyl)aniline
PubChem CID63748816
Molecular FormulaC14H13F2N3O2
Molecular Weight293.27 g/mol
Exact Mass293.10
IUPAC Name2-(difluoromethyl)-4-nitro-N-(1-pyridin-3-ylethyl)aniline
SMILESCC(Nc1ccc([N+](=O)[O-])cc1C(F)F)c1cccnc1
InChIInChI=1S/C14H13F2N3O2/c1-9(10-3-2-6-17-8-10)18-13-5-4-11(19(20)21)7-12(13)14(15)16/h2-9,14,18H,1H3
InChIKeyMBRDFZIMYZFWQE-UHFFFAOYSA-N
XLogP4.10
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 43717789
4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 43222089
2-(difluoromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline
CID 106388836
3-bromo-5-nitro-N-[(1R)-1-pyridin-3-ylethyl]pyridin-2-amine
CID 124508261
1-(3-nitrophenyl)-N-(1-pyridin-3-ylethyl)ethanamine
CID 43181736
2-(difluoromethyl)-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 55230036
4-nitro-3-(1-pyridin-3-ylethylamino)benzonitrile
CID 104713460
(2-methyl-5-nitrophenyl)-pyridin-3-ylmethanamine
CID 43825641
5-fluoro-4-iodo-2-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 66101998
(1S)-N-[(2-bromo-4-nitrophenyl)methyl]-1-pyridin-3-ylethanamine
CID 81405020
2,3-difluoro-6-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 62533475
2-[2-(difluoromethyl)-4-nitroanilino]-N,N-dimethylpropanamide
CID 63735288

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-nitro-N-(1-pyridin-3-ylethyl)aniline?
The IUPAC name of 2-(difluoromethyl)-4-nitro-N-(1-pyridin-3-ylethyl)aniline (CID 63748816) is 2-(difluoromethyl)-4-nitro-N-(1-pyridin-3-ylethyl)aniline.
What is the SMILES notation for 2-(difluoromethyl)-4-nitro-N-(1-pyridin-3-ylethyl)aniline?
The canonical SMILES for 2-(difluoromethyl)-4-nitro-N-(1-pyridin-3-ylethyl)aniline is CC(Nc1ccc([N+](=O)[O-])cc1C(F)F)c1cccnc1.
What is the InChIKey of 2-(difluoromethyl)-4-nitro-N-(1-pyridin-3-ylethyl)aniline?
The InChIKey is MBRDFZIMYZFWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O2/c1-9(10-3-2-6-17-8-10)18-13-5-4-11(19(20)21)7-12(13)14(15)16/h2-9,14,18H,1H3.
What are the key properties of 2-(difluoromethyl)-4-nitro-N-(1-pyridin-3-ylethyl)aniline?
2-(difluoromethyl)-4-nitro-N-(1-pyridin-3-ylethyl)aniline has a molecular weight of 293.27 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-nitro-N-(1-pyridin-3-ylethyl)aniline is sourced from PubChem (CID 63748816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).