2-chloro-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline

C17H14ClFN4O2 — CID 25367813

IUPAC2-chloro-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline
SMILESCn1ccnc1[C@H](Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1F
InChIInChI=1S/C17H14ClFN4O2/c1-22-9-8-20-17(22)16(12-4-2-3-5-14(12)19)21-15-7-6-11(23(24)25)10-13(15)18/h2-10,16,21H,1H3/t16-/m1/s1
InChIKeyZKANRVOKLLMDBC-MRXNPFEDSA-N
MW360.78 g/mol
LogP4.32
Rot. Bonds5

About 2-chloro-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline

2-chloro-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline (PubChem CID 25367813) has the molecular formula C17H14ClFN4O2 and a molecular weight of 360.78 g/mol. Its IUPAC name is 2-chloro-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline
PubChem CID25367813
Molecular FormulaC17H14ClFN4O2
Molecular Weight360.78 g/mol
Exact Mass360.08
IUPAC Name2-chloro-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline
SMILESCn1ccnc1[C@H](Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1F
InChIInChI=1S/C17H14ClFN4O2/c1-22-9-8-20-17(22)16(12-4-2-3-5-14(12)19)21-15-7-6-11(23(24)25)10-13(15)18/h2-10,16,21H,1H3/t16-/m1/s1
InChIKeyZKANRVOKLLMDBC-MRXNPFEDSA-N
XLogP4.32
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.78
LogP ≤ 54.32
H-Bond Donors ≤ 51
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

2-chloro-N-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 25352425
2-chloro-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide
CID 46528290
4-[[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 25390637
N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide
CID 41036704
2-bromo-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 133331049
4-chloro-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 18109066
N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 24541727
2-(3,4-dichlorophenyl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25346268
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 25358543
2-(2-chlorophenyl)-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 40953992
5-bromo-2-chloro-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 25348091
2-(2,6-dichlorophenyl)-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25325328

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline?
The IUPAC name of 2-chloro-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline (CID 25367813) is 2-chloro-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2-chloro-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline is Cn1ccnc1[C@H](Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1F.
What is the InChIKey of 2-chloro-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline?
The InChIKey is ZKANRVOKLLMDBC-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H14ClFN4O2/c1-22-9-8-20-17(22)16(12-4-2-3-5-14(12)19)21-15-7-6-11(23(24)25)10-13(15)18/h2-10,16,21H,1H3/t16-/m1/s1.
What are the key properties of 2-chloro-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline?
2-chloro-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline has a molecular weight of 360.78 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 25367813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).