1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentan-1-ol

C12H14BrFN2O3 — CID 66110483

IUPAC1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentan-1-ol
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1NCC1(O)CCCC1
InChIInChI=1S/C12H14BrFN2O3/c13-8-5-11(16(18)19)10(6-9(8)14)15-7-12(17)3-1-2-4-12/h5-6,15,17H,1-4,7H2
InChIKeyWSTSCRUHUXISTC-UHFFFAOYSA-N
MW333.16 g/mol
LogP3.21
Rot. Bonds4

About 1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentan-1-ol

1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentan-1-ol (PubChem CID 66110483) has the molecular formula C12H14BrFN2O3 and a molecular weight of 333.16 g/mol. Its IUPAC name is 1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentan-1-ol
PubChem CID66110483
Molecular FormulaC12H14BrFN2O3
Molecular Weight333.16 g/mol
Exact Mass332.02
IUPAC Name1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentan-1-ol
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1NCC1(O)CCCC1
InChIInChI=1S/C12H14BrFN2O3/c13-8-5-11(16(18)19)10(6-9(8)14)15-7-12(17)3-1-2-4-12/h5-6,15,17H,1-4,7H2
InChIKeyWSTSCRUHUXISTC-UHFFFAOYSA-N
XLogP3.21
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 53.21
H-Bond Donors ≤ 52
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

1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433287
1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 66077805
1-[(4-bromo-2-nitroanilino)methyl]cyclopentan-1-ol
CID 62896872
1-[(5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 65110529
1-[(5-fluoro-2-nitroanilino)methyl]cycloheptan-1-ol
CID 65122641
1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol
CID 171735073
2-[1-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol
CID 114757084
1-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 62404749
1-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-4-methylcyclohexan-1-ol
CID 66102419
3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol
CID 113294087
1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol
CID 66078193
3-(4-bromo-5-fluoro-2-nitroanilino)-1,1-difluoropropan-2-ol
CID 114093822

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentan-1-ol?
The IUPAC name of 1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentan-1-ol (CID 66110483) is 1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentan-1-ol?
The canonical SMILES for 1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentan-1-ol is O=[N+]([O-])c1cc(Br)c(F)cc1NCC1(O)CCCC1.
What is the InChIKey of 1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentan-1-ol?
The InChIKey is WSTSCRUHUXISTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O3/c13-8-5-11(16(18)19)10(6-9(8)14)15-7-12(17)3-1-2-4-12/h5-6,15,17H,1-4,7H2.
What are the key properties of 1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentan-1-ol?
1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentan-1-ol has a molecular weight of 333.16 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentan-1-ol is sourced from PubChem (CID 66110483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).