2-chloro-5-nitro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-4-amine

C8H7ClF3N3O2 — CID 90176718

IUPAC2-chloro-5-nitro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-4-amine
SMILESC[C@H](Nc1cc(Cl)ncc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C8H7ClF3N3O2/c1-4(8(10,11)12)14-5-2-7(9)13-3-6(5)15(16)17/h2-4H,1H3,(H,13,14)/t4-/m0/s1
InChIKeyUCKVQRQTQMHADV-BYPYZUCNSA-N
MW269.61 g/mol
LogP3.01
Rot. Bonds3

About 2-chloro-5-nitro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-4-amine

2-chloro-5-nitro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-4-amine (PubChem CID 90176718) has the molecular formula C8H7ClF3N3O2 and a molecular weight of 269.61 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-4-amine.

Molecular Properties

Compound Name2-chloro-5-nitro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-4-amine
PubChem CID90176718
Molecular FormulaC8H7ClF3N3O2
Molecular Weight269.61 g/mol
Exact Mass269.02
IUPAC Name2-chloro-5-nitro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-4-amine
SMILESC[C@H](Nc1cc(Cl)ncc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C8H7ClF3N3O2/c1-4(8(10,11)12)14-5-2-7(9)13-3-6(5)15(16)17/h2-4H,1H3,(H,13,14)/t4-/m0/s1
InChIKeyUCKVQRQTQMHADV-BYPYZUCNSA-N
XLogP3.01
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.61
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

2-[(2-chloro-5-nitro-4-pyridinyl)amino]acetonitrile
CID 170737437
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
CID 106748977
4,5-dichloro-N-(3,3-dimethylbutan-2-yl)-2-nitroaniline
CID 104828628
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanamide
CID 106748995
N-(1-methylsulfonylpropan-2-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749372
methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanoate
CID 106748979
2-[(2-chloro-5-nitro-4-pyridinyl)amino]-N,N-dimethylacetamide
CID 141369480
5-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine
CID 113269101
2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)-4,5-dihydroimidazol-2-yl]phenyl]methyl]-5-nitropyridin-4-amine
CID 170707636
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol
CID 106749403
2-chloro-N-[(2S)-2-hydroxypropyl]-5-nitropyridine-4-carboxamide
CID 103885996
5-nitro-N-[1-(oxolan-3-yl)ethyl]-2-(trifluoromethyl)pyridin-4-amine
CID 106749682

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-4-amine?
The IUPAC name of 2-chloro-5-nitro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-4-amine (CID 90176718) is 2-chloro-5-nitro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-4-amine.
What is the SMILES notation for 2-chloro-5-nitro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-4-amine?
The canonical SMILES for 2-chloro-5-nitro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-4-amine is C[C@H](Nc1cc(Cl)ncc1[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of 2-chloro-5-nitro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-4-amine?
The InChIKey is UCKVQRQTQMHADV-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H7ClF3N3O2/c1-4(8(10,11)12)14-5-2-7(9)13-3-6(5)15(16)17/h2-4H,1H3,(H,13,14)/t4-/m0/s1.
What are the key properties of 2-chloro-5-nitro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-4-amine?
2-chloro-5-nitro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-4-amine has a molecular weight of 269.61 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-4-amine is sourced from PubChem (CID 90176718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).