1-[(5-fluoro-2-nitroanilino)methyl]cycloheptan-1-ol

C14H19FN2O3 — CID 65122641

IUPAC1-[(5-fluoro-2-nitroanilino)methyl]cycloheptan-1-ol
SMILESO=[N+]([O-])c1ccc(F)cc1NCC1(O)CCCCCC1
InChIInChI=1S/C14H19FN2O3/c15-11-5-6-13(17(19)20)12(9-11)16-10-14(18)7-3-1-2-4-8-14/h5-6,9,16,18H,1-4,7-8,10H2
InChIKeyTYIITSNUMBQTHQ-UHFFFAOYSA-N
MW282.31 g/mol
LogP3.23
Rot. Bonds4

About 1-[(5-fluoro-2-nitroanilino)methyl]cycloheptan-1-ol

1-[(5-fluoro-2-nitroanilino)methyl]cycloheptan-1-ol (PubChem CID 65122641) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is 1-[(5-fluoro-2-nitroanilino)methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[(5-fluoro-2-nitroanilino)methyl]cycloheptan-1-ol
PubChem CID65122641
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Name1-[(5-fluoro-2-nitroanilino)methyl]cycloheptan-1-ol
SMILESO=[N+]([O-])c1ccc(F)cc1NCC1(O)CCCCCC1
InChIInChI=1S/C14H19FN2O3/c15-11-5-6-13(17(19)20)12(9-11)16-10-14(18)7-3-1-2-4-8-14/h5-6,9,16,18H,1-4,7-8,10H2
InChIKeyTYIITSNUMBQTHQ-UHFFFAOYSA-N
XLogP3.23
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 53.23
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-[(5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 65110529
1-[(5-methyl-2-nitroanilino)methyl]cyclobutan-1-ol
CID 115689232
1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 66077805
1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 66110483
5-fluoro-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline
CID 107302364
1-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 62404749
1-[(4-bromo-2-nitroanilino)methyl]cyclopentan-1-ol
CID 62896872
1-[(5-fluoro-2-nitrophenoxy)methyl]cyclohexan-1-ol
CID 65213300
6-[(1-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471774
N-[1-(aminomethyl)cyclopentyl]-5-fluoro-2-nitroaniline
CID 63887235
1-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol
CID 66095755
1-[(3-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol
CID 115669115

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-nitroanilino)methyl]cycloheptan-1-ol?
The IUPAC name of 1-[(5-fluoro-2-nitroanilino)methyl]cycloheptan-1-ol (CID 65122641) is 1-[(5-fluoro-2-nitroanilino)methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[(5-fluoro-2-nitroanilino)methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[(5-fluoro-2-nitroanilino)methyl]cycloheptan-1-ol is O=[N+]([O-])c1ccc(F)cc1NCC1(O)CCCCCC1.
What is the InChIKey of 1-[(5-fluoro-2-nitroanilino)methyl]cycloheptan-1-ol?
The InChIKey is TYIITSNUMBQTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c15-11-5-6-13(17(19)20)12(9-11)16-10-14(18)7-3-1-2-4-8-14/h5-6,9,16,18H,1-4,7-8,10H2.
What are the key properties of 1-[(5-fluoro-2-nitroanilino)methyl]cycloheptan-1-ol?
1-[(5-fluoro-2-nitroanilino)methyl]cycloheptan-1-ol has a molecular weight of 282.31 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-nitroanilino)methyl]cycloheptan-1-ol is sourced from PubChem (CID 65122641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).