2-ethyl-2-[(4-fluoro-5-methyl-2-nitroanilino)methyl]butan-1-ol

C14H21FN2O3 — CID 106257975

IUPAC2-ethyl-2-[(4-fluoro-5-methyl-2-nitroanilino)methyl]butan-1-ol
SMILESCCC(CC)(CO)CNc1cc(C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21FN2O3/c1-4-14(5-2,9-18)8-16-12-6-10(3)11(15)7-13(12)17(19)20/h6-7,16,18H,4-5,8-9H2,1-3H3
InChIKeyUUSTXRSWMIPJMB-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.25
Rot. Bonds7

About 2-ethyl-2-[(4-fluoro-5-methyl-2-nitroanilino)methyl]butan-1-ol

2-ethyl-2-[(4-fluoro-5-methyl-2-nitroanilino)methyl]butan-1-ol (PubChem CID 106257975) has the molecular formula C14H21FN2O3 and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-ethyl-2-[(4-fluoro-5-methyl-2-nitroanilino)methyl]butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-[(4-fluoro-5-methyl-2-nitroanilino)methyl]butan-1-ol
PubChem CID106257975
Molecular FormulaC14H21FN2O3
Molecular Weight284.33 g/mol
Exact Mass284.15
IUPAC Name2-ethyl-2-[(4-fluoro-5-methyl-2-nitroanilino)methyl]butan-1-ol
SMILESCCC(CC)(CO)CNc1cc(C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21FN2O3/c1-4-14(5-2,9-18)8-16-12-6-10(3)11(15)7-13(12)17(19)20/h6-7,16,18H,4-5,8-9H2,1-3H3
InChIKeyUUSTXRSWMIPJMB-UHFFFAOYSA-N
XLogP3.25
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.25
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

2,2-difluoro-3-(4-fluoro-5-methyl-2-nitroanilino)propan-1-ol
CID 106177984
2-ethyl-2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butan-1-ol
CID 106254727
1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol
CID 103591758
2-[(4,5-dichloro-2-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 106255327
2-[(5-chloro-2-methyl-4-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 104667993
2-ethyl-2-[(2-methyl-4-nitroanilino)methyl]butan-1-ol
CID 81412445
2-ethyl-2-(4-fluoro-5-methyl-2-nitroanilino)butanoic acid
CID 103591201
2-[(2,4-difluoro-6-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 81419283
2-(4-fluoro-5-methyl-2-nitroanilino)acetamide
CID 103591433
N'-(4-fluoro-5-methyl-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 103594147
3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid
CID 103591110
4-fluoro-5-methyl-2-nitro-N-prop-2-enylaniline
CID 103591656

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(4-fluoro-5-methyl-2-nitroanilino)methyl]butan-1-ol?
The IUPAC name of 2-ethyl-2-[(4-fluoro-5-methyl-2-nitroanilino)methyl]butan-1-ol (CID 106257975) is 2-ethyl-2-[(4-fluoro-5-methyl-2-nitroanilino)methyl]butan-1-ol.
What is the SMILES notation for 2-ethyl-2-[(4-fluoro-5-methyl-2-nitroanilino)methyl]butan-1-ol?
The canonical SMILES for 2-ethyl-2-[(4-fluoro-5-methyl-2-nitroanilino)methyl]butan-1-ol is CCC(CC)(CO)CNc1cc(C)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-ethyl-2-[(4-fluoro-5-methyl-2-nitroanilino)methyl]butan-1-ol?
The InChIKey is UUSTXRSWMIPJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3/c1-4-14(5-2,9-18)8-16-12-6-10(3)11(15)7-13(12)17(19)20/h6-7,16,18H,4-5,8-9H2,1-3H3.
What are the key properties of 2-ethyl-2-[(4-fluoro-5-methyl-2-nitroanilino)methyl]butan-1-ol?
2-ethyl-2-[(4-fluoro-5-methyl-2-nitroanilino)methyl]butan-1-ol has a molecular weight of 284.33 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(4-fluoro-5-methyl-2-nitroanilino)methyl]butan-1-ol is sourced from PubChem (CID 106257975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).