3-(2-fluoro-4-nitroanilino)pentan-1-ol

C11H15FN2O3 — CID 113240569

IUPAC3-(2-fluoro-4-nitroanilino)pentan-1-ol
SMILESCCC(CCO)Nc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H15FN2O3/c1-2-8(5-6-15)13-11-4-3-9(14(16)17)7-10(11)12/h3-4,7-8,13,15H,2,5-6H2,1H3
InChIKeyBYPDPFXDMNAPDW-UHFFFAOYSA-N
MW242.25 g/mol
LogP2.31
Rot. Bonds6

About 3-(2-fluoro-4-nitroanilino)pentan-1-ol

3-(2-fluoro-4-nitroanilino)pentan-1-ol (PubChem CID 113240569) has the molecular formula C11H15FN2O3 and a molecular weight of 242.25 g/mol. Its IUPAC name is 3-(2-fluoro-4-nitroanilino)pentan-1-ol.

Molecular Properties

Compound Name3-(2-fluoro-4-nitroanilino)pentan-1-ol
PubChem CID113240569
Molecular FormulaC11H15FN2O3
Molecular Weight242.25 g/mol
Exact Mass242.11
IUPAC Name3-(2-fluoro-4-nitroanilino)pentan-1-ol
SMILESCCC(CCO)Nc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H15FN2O3/c1-2-8(5-6-15)13-11-4-3-9(14(16)17)7-10(11)12/h3-4,7-8,13,15H,2,5-6H2,1H3
InChIKeyBYPDPFXDMNAPDW-UHFFFAOYSA-N
XLogP2.31
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 52.31
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

(2R)-2-(2-fluoro-4-nitroanilino)propan-1-ol
CID 16659475
2-fluoro-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 61472864
2-(2-fluoro-4-nitroanilino)pentanoic acid
CID 43631350
N-hexan-3-yl-2,4-dinitroaniline
CID 62045431
(2S)-2-amino-N-(2-fluoro-4-nitrophenyl)butanamide
CID 79023514
2-chloro-N-heptan-3-yl-4-nitroaniline
CID 63944330
3-(2-iodo-4-nitroanilino)-4-methoxybutan-1-ol
CID 106157577
2-fluoro-N-[1-(furan-2-yl)propyl]-4-nitroaniline
CID 62631841
2-[[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]amino]-5-nitrobenzonitrile
CID 95775364
5-fluoro-2-(1-hydroxypentan-3-ylamino)benzonitrile
CID 115657750
4-(1-hydroxypentan-3-ylamino)-N-methyl-3-nitrobenzamide
CID 115644193
2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carbonitrile
CID 113240568

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-nitroanilino)pentan-1-ol?
The IUPAC name of 3-(2-fluoro-4-nitroanilino)pentan-1-ol (CID 113240569) is 3-(2-fluoro-4-nitroanilino)pentan-1-ol.
What is the SMILES notation for 3-(2-fluoro-4-nitroanilino)pentan-1-ol?
The canonical SMILES for 3-(2-fluoro-4-nitroanilino)pentan-1-ol is CCC(CCO)Nc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 3-(2-fluoro-4-nitroanilino)pentan-1-ol?
The InChIKey is BYPDPFXDMNAPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O3/c1-2-8(5-6-15)13-11-4-3-9(14(16)17)7-10(11)12/h3-4,7-8,13,15H,2,5-6H2,1H3.
What are the key properties of 3-(2-fluoro-4-nitroanilino)pentan-1-ol?
3-(2-fluoro-4-nitroanilino)pentan-1-ol has a molecular weight of 242.25 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-nitroanilino)pentan-1-ol is sourced from PubChem (CID 113240569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).