3-[(1-fluoro-3,3-dimethylbutyl)amino]propanal

C9H18FNO — CID 88884034

IUPAC3-[(1-fluoro-3,3-dimethylbutyl)amino]propanal
SMILESCC(C)(C)CC(F)NCCC=O
InChIInChI=1S/C9H18FNO/c1-9(2,3)7-8(10)11-5-4-6-12/h6,8,11H,4-5,7H2,1-3H3
InChIKeyPJGKSBOYZAQHTE-UHFFFAOYSA-N
MW175.25 g/mol
LogP1.90
Rot. Bonds5

About 3-[(1-fluoro-3,3-dimethylbutyl)amino]propanal

3-[(1-fluoro-3,3-dimethylbutyl)amino]propanal (PubChem CID 88884034) has the molecular formula C9H18FNO and a molecular weight of 175.25 g/mol. Its IUPAC name is 3-[(1-fluoro-3,3-dimethylbutyl)amino]propanal.

Molecular Properties

Compound Name3-[(1-fluoro-3,3-dimethylbutyl)amino]propanal
PubChem CID88884034
Molecular FormulaC9H18FNO
Molecular Weight175.25 g/mol
Exact Mass175.14
IUPAC Name3-[(1-fluoro-3,3-dimethylbutyl)amino]propanal
SMILESCC(C)(C)CC(F)NCCC=O
InChIInChI=1S/C9H18FNO/c1-9(2,3)7-8(10)11-5-4-6-12/h6,8,11H,4-5,7H2,1-3H3
InChIKeyPJGKSBOYZAQHTE-UHFFFAOYSA-N
XLogP1.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-(Butylamino)-2,2-dimethylpropanal
CID 15555429
3-(2,2-Dimethylbutylamino)propanal
CID 54538496
3-(4,4-Dimethylpentan-2-ylamino)propanal
CID 58518911
2-(Butylaminomethyl)butanal
CID 88538291
3-(3-Methylbutylamino)propanal
CID 89291458
3-(Butylamino)-2-methylpropanal
CID 91475386
2-(3,3-Dimethylbutylamino)acetaldehyde
CID 115223158
2,2-Dimethyl-3-(2-methylpropylamino)propanal
CID 135134143
2,2-Dimethyl-3-(2-methylbutan-2-ylamino)propanal
CID 143181589
2-[(2-Iodobutan-2-ylamino)methyl]-2-methylbutanal
CID 156128610
3-(2,2-Dimethylhexan-3-ylamino)propanal
CID 174943134
3-(2,2-Dimethylhexylamino)propanal
CID 174943135

Frequently Asked Questions

What is the IUPAC name of 3-[(1-fluoro-3,3-dimethylbutyl)amino]propanal?
The IUPAC name of 3-[(1-fluoro-3,3-dimethylbutyl)amino]propanal (CID 88884034) is 3-[(1-fluoro-3,3-dimethylbutyl)amino]propanal.
What is the SMILES notation for 3-[(1-fluoro-3,3-dimethylbutyl)amino]propanal?
The canonical SMILES for 3-[(1-fluoro-3,3-dimethylbutyl)amino]propanal is CC(C)(C)CC(F)NCCC=O.
What is the InChIKey of 3-[(1-fluoro-3,3-dimethylbutyl)amino]propanal?
The InChIKey is PJGKSBOYZAQHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FNO/c1-9(2,3)7-8(10)11-5-4-6-12/h6,8,11H,4-5,7H2,1-3H3.
What are the key properties of 3-[(1-fluoro-3,3-dimethylbutyl)amino]propanal?
3-[(1-fluoro-3,3-dimethylbutyl)amino]propanal has a molecular weight of 175.25 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-fluoro-3,3-dimethylbutyl)amino]propanal is sourced from PubChem (CID 88884034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).