[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-bromo-3-nitrophenyl]-(3,3-difluoroazetidin-1-yl)methanone

C16H19BrF2N4O3 — CID 176621327

IUPAC[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-bromo-3-nitrophenyl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESN[C@H]1CCCC[C@H]1Nc1c(C(=O)N2CC(F)(F)C2)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19BrF2N4O3/c17-9-5-10(15(24)22-7-16(18,19)8-22)14(13(6-9)23(25)26)21-12-4-2-1-3-11(12)20/h5-6,11-12,21H,1-4,7-8,20H2/t11-,12+/m0/s1
InChIKeyCXTAPTOKZSFTAW-NWDGAFQWSA-N
MW433.25 g/mol
LogP3.13
Rot. Bonds4

About [2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-bromo-3-nitrophenyl]-(3,3-difluoroazetidin-1-yl)methanone

[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-bromo-3-nitrophenyl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 176621327) has the molecular formula C16H19BrF2N4O3 and a molecular weight of 433.25 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-bromo-3-nitrophenyl]-(3,3-difluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-bromo-3-nitrophenyl]-(3,3-difluoroazetidin-1-yl)methanone
PubChem CID176621327
Molecular FormulaC16H19BrF2N4O3
Molecular Weight433.25 g/mol
Exact Mass432.06
IUPAC Name[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-bromo-3-nitrophenyl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESN[C@H]1CCCC[C@H]1Nc1c(C(=O)N2CC(F)(F)C2)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19BrF2N4O3/c17-9-5-10(15(24)22-7-16(18,19)8-22)14(13(6-9)23(25)26)21-12-4-2-1-3-11(12)20/h5-6,11-12,21H,1-4,7-8,20H2/t11-,12+/m0/s1
InChIKeyCXTAPTOKZSFTAW-NWDGAFQWSA-N
XLogP3.13
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.25
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

tert-butyl N-[(1S,2R)-2-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]cyclohexyl]carbamate
CID 176621426
tert-butyl N-[(1S,2R)-2-[4-bromo-2-nitro-6-(pyrrolidine-1-carbonyl)anilino]cyclohexyl]carbamate
CID 176621299
[5-bromo-2-[(4,4-difluoropyrrolidin-3-yl)amino]-3-nitrophenyl]-piperidin-1-ylmethanone
CID 176621597
[5-bromo-2-[[(3R)-1-(5-bromo-2-fluoropyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone
CID 175680639
[(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 176621297
[(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3,3-difluoropyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone
CID 175680720
5-bromo-2-[[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]amino]-N-methyl-3-nitrobenzamide
CID 178073780
N-[(1S,2R)-2-[4-bromo-2-nitro-6-(4-oxopiperidine-1-carbonyl)anilino]cyclohexyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide
CID 176549617
[5-bromo-3-nitro-2-[(1,4,4-trimethylpyrrolidin-3-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 175632347
N-[(1S,2R)-2-[4-bromo-2-nitro-6-(2-oxa-7-azaspiro[3.5]nonane-7-carbonyl)anilino]cyclohexyl]-2-oxo-1H-quinoline-4-carboxamide
CID 176549630
[5-bromo-2-[[(3R)-1-[[5-(methylamino)-3-pyridinyl]methyl]piperidin-3-yl]amino]-3-nitrophenyl]-(2,2,6,6-tetrafluoromorpholin-4-yl)methanone
CID 175854585
1-N-(4-bromo-5-fluoro-2-nitrophenyl)cycloheptane-1,2-diamine
CID 66112453

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-bromo-3-nitrophenyl]-(3,3-difluoroazetidin-1-yl)methanone?
The IUPAC name of [2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-bromo-3-nitrophenyl]-(3,3-difluoroazetidin-1-yl)methanone (CID 176621327) is [2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-bromo-3-nitrophenyl]-(3,3-difluoroazetidin-1-yl)methanone.
What is the SMILES notation for [2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-bromo-3-nitrophenyl]-(3,3-difluoroazetidin-1-yl)methanone?
The canonical SMILES for [2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-bromo-3-nitrophenyl]-(3,3-difluoroazetidin-1-yl)methanone is N[C@H]1CCCC[C@H]1Nc1c(C(=O)N2CC(F)(F)C2)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of [2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-bromo-3-nitrophenyl]-(3,3-difluoroazetidin-1-yl)methanone?
The InChIKey is CXTAPTOKZSFTAW-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H19BrF2N4O3/c17-9-5-10(15(24)22-7-16(18,19)8-22)14(13(6-9)23(25)26)21-12-4-2-1-3-11(12)20/h5-6,11-12,21H,1-4,7-8,20H2/t11-,12+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-bromo-3-nitrophenyl]-(3,3-difluoroazetidin-1-yl)methanone?
[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-bromo-3-nitrophenyl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 433.25 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-bromo-3-nitrophenyl]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 176621327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).