2-[2-[butan-2-yl(methyl)amino]ethyl]-4-fluorobenzaldehyde;difluoromethanol

C15H22F3NO2 — CID 172605306

IUPAC2-[2-[butan-2-yl(methyl)amino]ethyl]-4-fluorobenzaldehyde;difluoromethanol
SMILESCCC(C)N(C)CCc1cc(F)ccc1C=O.OC(F)F
InChIInChI=1S/C14H20FNO.CH2F2O/c1-4-11(2)16(3)8-7-12-9-14(15)6-5-13(12)10-17;2-1(3)4/h5-6,9-11H,4,7-8H2,1-3H3;1,4H
InChIKeyJPDCWPJTWQFERH-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.11
Rot. Bonds6

About 2-[2-[butan-2-yl(methyl)amino]ethyl]-4-fluorobenzaldehyde;difluoromethanol

2-[2-[butan-2-yl(methyl)amino]ethyl]-4-fluorobenzaldehyde;difluoromethanol (PubChem CID 172605306) has the molecular formula C15H22F3NO2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 2-[2-[butan-2-yl(methyl)amino]ethyl]-4-fluorobenzaldehyde;difluoromethanol.

Molecular Properties

Compound Name2-[2-[butan-2-yl(methyl)amino]ethyl]-4-fluorobenzaldehyde;difluoromethanol
PubChem CID172605306
Molecular FormulaC15H22F3NO2
Molecular Weight305.34 g/mol
Exact Mass305.16
IUPAC Name2-[2-[butan-2-yl(methyl)amino]ethyl]-4-fluorobenzaldehyde;difluoromethanol
SMILESCCC(C)N(C)CCc1cc(F)ccc1C=O.OC(F)F
InChIInChI=1S/C14H20FNO.CH2F2O/c1-4-11(2)16(3)8-7-12-9-14(15)6-5-13(12)10-17;2-1(3)4/h5-6,9-11H,4,7-8H2,1-3H3;1,4H
InChIKeyJPDCWPJTWQFERH-UHFFFAOYSA-N
XLogP3.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N-methylbutan-2-amine
CID 166158013
2-(bromomethyl)-4-fluorobenzaldehyde
CID 98041715
5-fluoro-2-(2-hydroxypropyl)benzaldehyde
CID 117279046
N-ethyl-N-methylpropan-2-amine;5-fluoro-2-hydroxybenzaldehyde
CID 176923353
2-[[butan-2-yl(methyl)amino]methyl]-4-fluorobenzoic acid
CID 107907522
3-N-[2-(2-ethenyl-5-fluorophenyl)ethyl]-2-N,3-N-dimethylhexa-1,5-diene-2,3-diamine
CID 146410333
4-fluoro-2-[(hydroxyamino)methyl]benzaldehyde
CID 117276677
2-[2-(2,5-difluorophenyl)ethyl-methylamino]-3-methylbutan-1-ol
CID 115137787
2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanoic acid
CID 117042003
N-[2-(2,5-difluorophenyl)ethyl]-2-hydroxy-N-methylpropanamide
CID 115141045
N-[2-[[(2R)-butan-2-yl]-methylamino]ethyl]-3-fluorobenzamide
CID 95167816
2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorobenzaldehyde
CID 54999779

Frequently Asked Questions

What is the IUPAC name of 2-[2-[butan-2-yl(methyl)amino]ethyl]-4-fluorobenzaldehyde;difluoromethanol?
The IUPAC name of 2-[2-[butan-2-yl(methyl)amino]ethyl]-4-fluorobenzaldehyde;difluoromethanol (CID 172605306) is 2-[2-[butan-2-yl(methyl)amino]ethyl]-4-fluorobenzaldehyde;difluoromethanol.
What is the SMILES notation for 2-[2-[butan-2-yl(methyl)amino]ethyl]-4-fluorobenzaldehyde;difluoromethanol?
The canonical SMILES for 2-[2-[butan-2-yl(methyl)amino]ethyl]-4-fluorobenzaldehyde;difluoromethanol is CCC(C)N(C)CCc1cc(F)ccc1C=O.OC(F)F.
What is the InChIKey of 2-[2-[butan-2-yl(methyl)amino]ethyl]-4-fluorobenzaldehyde;difluoromethanol?
The InChIKey is JPDCWPJTWQFERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO.CH2F2O/c1-4-11(2)16(3)8-7-12-9-14(15)6-5-13(12)10-17;2-1(3)4/h5-6,9-11H,4,7-8H2,1-3H3;1,4H.
What are the key properties of 2-[2-[butan-2-yl(methyl)amino]ethyl]-4-fluorobenzaldehyde;difluoromethanol?
2-[2-[butan-2-yl(methyl)amino]ethyl]-4-fluorobenzaldehyde;difluoromethanol has a molecular weight of 305.34 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[butan-2-yl(methyl)amino]ethyl]-4-fluorobenzaldehyde;difluoromethanol is sourced from PubChem (CID 172605306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).