2-nitro-N-[(1S)-1-pyridin-2-ylethyl]-4-(trifluoromethyl)aniline

C14H12F3N3O2 — CID 40714525

IUPAC2-nitro-N-[(1S)-1-pyridin-2-ylethyl]-4-(trifluoromethyl)aniline
SMILESC[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C14H12F3N3O2/c1-9(11-4-2-3-7-18-11)19-12-6-5-10(14(15,16)17)8-13(12)20(21)22/h2-9,19H,1H3/t9-/m0/s1
InChIKeyXHDKBJIVQUQZOR-VIFPVBQESA-N
MW311.26 g/mol
LogP4.18
Rot. Bonds4

About 2-nitro-N-[(1S)-1-pyridin-2-ylethyl]-4-(trifluoromethyl)aniline

2-nitro-N-[(1S)-1-pyridin-2-ylethyl]-4-(trifluoromethyl)aniline (PubChem CID 40714525) has the molecular formula C14H12F3N3O2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 2-nitro-N-[(1S)-1-pyridin-2-ylethyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-nitro-N-[(1S)-1-pyridin-2-ylethyl]-4-(trifluoromethyl)aniline
PubChem CID40714525
Molecular FormulaC14H12F3N3O2
Molecular Weight311.26 g/mol
Exact Mass311.09
IUPAC Name2-nitro-N-[(1S)-1-pyridin-2-ylethyl]-4-(trifluoromethyl)aniline
SMILESC[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C14H12F3N3O2/c1-9(11-4-2-3-7-18-11)19-12-6-5-10(14(15,16)17)8-13(12)20(21)22/h2-9,19H,1H3/t9-/m0/s1
InChIKeyXHDKBJIVQUQZOR-VIFPVBQESA-N
XLogP4.18
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 54.18
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

3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996168
5-fluoro-4-iodo-2-nitro-N-(1-pyridin-2-ylethyl)aniline
CID 66102193
4-chloro-5-fluoro-2-nitro-N-(1-pyridin-2-ylethyl)aniline
CID 66076600
N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
CID 94459880
N-(1-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline
CID 43192853
azetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone
CID 95044302
(2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid
CID 119368767
azepan-1-yl-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 51124562
2-nitro-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline
CID 3783366
N-[(2R)-1-amino-1-oxopropan-2-yl]-N-methyl-3-nitro-4-[[(1S)-1-pyridin-2-ylethyl]amino]benzamide
CID 99781849
(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]-N-phenylpropanamide
CID 7610238
N-cyclopropyl-3-nitro-N-propyl-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
CID 97185514

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(1S)-1-pyridin-2-ylethyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-nitro-N-[(1S)-1-pyridin-2-ylethyl]-4-(trifluoromethyl)aniline (CID 40714525) is 2-nitro-N-[(1S)-1-pyridin-2-ylethyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-nitro-N-[(1S)-1-pyridin-2-ylethyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-nitro-N-[(1S)-1-pyridin-2-ylethyl]-4-(trifluoromethyl)aniline is C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccn1.
What is the InChIKey of 2-nitro-N-[(1S)-1-pyridin-2-ylethyl]-4-(trifluoromethyl)aniline?
The InChIKey is XHDKBJIVQUQZOR-VIFPVBQESA-N. The full InChI is InChI=1S/C14H12F3N3O2/c1-9(11-4-2-3-7-18-11)19-12-6-5-10(14(15,16)17)8-13(12)20(21)22/h2-9,19H,1H3/t9-/m0/s1.
What are the key properties of 2-nitro-N-[(1S)-1-pyridin-2-ylethyl]-4-(trifluoromethyl)aniline?
2-nitro-N-[(1S)-1-pyridin-2-ylethyl]-4-(trifluoromethyl)aniline has a molecular weight of 311.26 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[(1S)-1-pyridin-2-ylethyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 40714525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).