2-[ethyl(2-methylprop-2-enyl)amino]-5-fluorobenzaldehyde

C13H16FNO — CID 43312933

IUPAC2-[ethyl(2-methylprop-2-enyl)amino]-5-fluorobenzaldehyde
SMILESC=C(C)CN(CC)c1ccc(F)cc1C=O
InChIInChI=1S/C13H16FNO/c1-4-15(8-10(2)3)13-6-5-12(14)7-11(13)9-16/h5-7,9H,2,4,8H2,1,3H3
InChIKeyYOHQRNBBURWXHX-UHFFFAOYSA-N
MW221.27 g/mol
LogP3.04
Rot. Bonds5

About 2-[ethyl(2-methylprop-2-enyl)amino]-5-fluorobenzaldehyde

2-[ethyl(2-methylprop-2-enyl)amino]-5-fluorobenzaldehyde (PubChem CID 43312933) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is 2-[ethyl(2-methylprop-2-enyl)amino]-5-fluorobenzaldehyde.

Molecular Properties

Compound Name2-[ethyl(2-methylprop-2-enyl)amino]-5-fluorobenzaldehyde
PubChem CID43312933
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC Name2-[ethyl(2-methylprop-2-enyl)amino]-5-fluorobenzaldehyde
SMILESC=C(C)CN(CC)c1ccc(F)cc1C=O
InChIInChI=1S/C13H16FNO/c1-4-15(8-10(2)3)13-6-5-12(14)7-11(13)9-16/h5-7,9H,2,4,8H2,1,3H3
InChIKeyYOHQRNBBURWXHX-UHFFFAOYSA-N
XLogP3.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[ethyl(propyl)amino]-5-fluorobenzaldehyde
CID 43312974
2-[ethyl(2-methylbutyl)amino]-5-fluorobenzaldehyde
CID 79477155
(1S)-1-[2-[ethyl(2-methylprop-2-enyl)amino]-5-fluorophenyl]ethanol
CID 78939401
2-[ethyl(furan-2-ylmethyl)amino]-5-fluorobenzaldehyde
CID 61423708
2-(4-chloro-N-ethyl-2-formylanilino)-N-methylacetamide
CID 114844095
3-[2,5-difluoro-N-(2-methylprop-2-enyl)anilino]propanoic acid
CID 82319613
2-(N-ethyl-2-formyl-4-nitroanilino)-N,N-dimethylacetamide
CID 61449006
2-(N-ethyl-2-formyl-4-nitroanilino)-N-methylacetamide
CID 61448850
2-(diethylamino)-5-methylsulfonylbenzaldehyde
CID 143239064
4-bromo-2-chloro-N-ethyl-N-(2-methylprop-2-enyl)aniline
CID 146004073
N-ethyl-N-methylpropan-2-amine;5-fluoro-2-hydroxybenzaldehyde
CID 176923353
(E)-3-[2-[cyclobutylmethyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid
CID 107400021

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(2-methylprop-2-enyl)amino]-5-fluorobenzaldehyde?
The IUPAC name of 2-[ethyl(2-methylprop-2-enyl)amino]-5-fluorobenzaldehyde (CID 43312933) is 2-[ethyl(2-methylprop-2-enyl)amino]-5-fluorobenzaldehyde.
What is the SMILES notation for 2-[ethyl(2-methylprop-2-enyl)amino]-5-fluorobenzaldehyde?
The canonical SMILES for 2-[ethyl(2-methylprop-2-enyl)amino]-5-fluorobenzaldehyde is C=C(C)CN(CC)c1ccc(F)cc1C=O.
What is the InChIKey of 2-[ethyl(2-methylprop-2-enyl)amino]-5-fluorobenzaldehyde?
The InChIKey is YOHQRNBBURWXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-4-15(8-10(2)3)13-6-5-12(14)7-11(13)9-16/h5-7,9H,2,4,8H2,1,3H3.
What are the key properties of 2-[ethyl(2-methylprop-2-enyl)amino]-5-fluorobenzaldehyde?
2-[ethyl(2-methylprop-2-enyl)amino]-5-fluorobenzaldehyde has a molecular weight of 221.27 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(2-methylprop-2-enyl)amino]-5-fluorobenzaldehyde is sourced from PubChem (CID 43312933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).