2,4-bis[2-(aminomethyl)phenyl]-1,5-difluoropentan-3-one

C19H22F2N2O — CID 152610483

IUPAC2,4-bis[2-(aminomethyl)phenyl]-1,5-difluoropentan-3-one
SMILESNCc1ccccc1C(CF)C(=O)C(CF)c1ccccc1CN
InChIInChI=1S/C19H22F2N2O/c20-9-17(15-7-3-1-5-13(15)11-22)19(24)18(10-21)16-8-4-2-6-14(16)12-23/h1-8,17-18H,9-12,22-23H2
InChIKeyYZKJNIWQRLCGNL-UHFFFAOYSA-N
MW332.39 g/mol
LogP2.98
Rot. Bonds8

About 2,4-bis[2-(aminomethyl)phenyl]-1,5-difluoropentan-3-one

2,4-bis[2-(aminomethyl)phenyl]-1,5-difluoropentan-3-one (PubChem CID 152610483) has the molecular formula C19H22F2N2O and a molecular weight of 332.39 g/mol. Its IUPAC name is 2,4-bis[2-(aminomethyl)phenyl]-1,5-difluoropentan-3-one.

Molecular Properties

Compound Name2,4-bis[2-(aminomethyl)phenyl]-1,5-difluoropentan-3-one
PubChem CID152610483
Molecular FormulaC19H22F2N2O
Molecular Weight332.39 g/mol
Exact Mass332.17
IUPAC Name2,4-bis[2-(aminomethyl)phenyl]-1,5-difluoropentan-3-one
SMILESNCc1ccccc1C(CF)C(=O)C(CF)c1ccccc1CN
InChIInChI=1S/C19H22F2N2O/c20-9-17(15-7-3-1-5-13(15)11-22)19(24)18(10-21)16-8-4-2-6-14(16)12-23/h1-8,17-18H,9-12,22-23H2
InChIKeyYZKJNIWQRLCGNL-UHFFFAOYSA-N
XLogP2.98
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,5,5-tetrakis[2-(aminomethyl)phenyl]pentan-3-one
CID 174948775
[2-(difluoromethyl)phenyl]methanamine
CID 71306246
3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanamide
CID 171867891
(2-propan-2-ylphenyl)methanamine
CID 15040708
2-(2-ethylphenyl)butanamide
CID 69466890
methyl (2R,3S)-3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanoate
CID 150198821
2-(aminomethyl)benzoyl chloride
CID 82503183
2-amino-1-[2-(aminomethyl)phenyl]propan-1-ol
CID 174502145
1-[2-(aminomethyl)phenyl]-2-nitroethanol
CID 152641794
1-[2-(aminomethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170819603
1-[2-(aminomethyl)phenyl]-2-hydroxyethanone
CID 163539721
ethyl 2-[2-(fluoromethyl)phenyl]-2-hydroxyacetate
CID 117302711

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[2-(aminomethyl)phenyl]-1,5-difluoropentan-3-one?
The IUPAC name of 2,4-bis[2-(aminomethyl)phenyl]-1,5-difluoropentan-3-one (CID 152610483) is 2,4-bis[2-(aminomethyl)phenyl]-1,5-difluoropentan-3-one.
What is the SMILES notation for 2,4-bis[2-(aminomethyl)phenyl]-1,5-difluoropentan-3-one?
The canonical SMILES for 2,4-bis[2-(aminomethyl)phenyl]-1,5-difluoropentan-3-one is NCc1ccccc1C(CF)C(=O)C(CF)c1ccccc1CN.
What is the InChIKey of 2,4-bis[2-(aminomethyl)phenyl]-1,5-difluoropentan-3-one?
The InChIKey is YZKJNIWQRLCGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O/c20-9-17(15-7-3-1-5-13(15)11-22)19(24)18(10-21)16-8-4-2-6-14(16)12-23/h1-8,17-18H,9-12,22-23H2.
What are the key properties of 2,4-bis[2-(aminomethyl)phenyl]-1,5-difluoropentan-3-one?
2,4-bis[2-(aminomethyl)phenyl]-1,5-difluoropentan-3-one has a molecular weight of 332.39 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[2-(aminomethyl)phenyl]-1,5-difluoropentan-3-one is sourced from PubChem (CID 152610483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).