4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-fluoroquinazoline

C16H19F3N4 — CID 136518924

IUPAC4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-fluoroquinazoline
SMILESCCC1CN(c2ncnc3ccc(F)cc23)CCN1CC(F)F
InChIInChI=1S/C16H19F3N4/c1-2-12-8-23(6-5-22(12)9-15(18)19)16-13-7-11(17)3-4-14(13)20-10-21-16/h3-4,7,10,12,15H,2,5-6,8-9H2,1H3
InChIKeyFSIOGAJJIKIRDL-UHFFFAOYSA-N
MW324.35 g/mol
LogP2.93
Rot. Bonds4

About 4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-fluoroquinazoline

4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-fluoroquinazoline (PubChem CID 136518924) has the molecular formula C16H19F3N4 and a molecular weight of 324.35 g/mol. Its IUPAC name is 4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-fluoroquinazoline.

Molecular Properties

Compound Name4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-fluoroquinazoline
PubChem CID136518924
Molecular FormulaC16H19F3N4
Molecular Weight324.35 g/mol
Exact Mass324.16
IUPAC Name4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-fluoroquinazoline
SMILESCCC1CN(c2ncnc3ccc(F)cc23)CCN1CC(F)F
InChIInChI=1S/C16H19F3N4/c1-2-12-8-23(6-5-22(12)9-15(18)19)16-13-7-11(17)3-4-14(13)20-10-21-16/h3-4,7,10,12,15H,2,5-6,8-9H2,1H3
InChIKeyFSIOGAJJIKIRDL-UHFFFAOYSA-N
XLogP2.93
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-ethylpiperidin-1-yl)-6-fluoroquinazoline
CID 110433468
4-(3-ethoxypiperidin-1-yl)-6-fluoroquinazoline
CID 133274317
6-fluoro-4-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]quinazoline
CID 126891860
6-fluoro-4-[4-(fluoromethyl)piperidin-1-yl]quinazoline
CID 172882648
(2S)-1-[(2R)-2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-2-ol
CID 98774925
6-fluoro-4-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]quinazoline
CID 133331936
6-fluoro-4-(3-pyrazol-1-ylpiperidin-1-yl)quinazoline
CID 133275711
2-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-methylpyridine-3-carbonitrile
CID 124596688
4-(2-ethylimidazol-1-yl)-6-fluoroquinazoline
CID 110435807
N-[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-methylcyclopropanecarboxamide
CID 166603435
N-[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methanesulfonamide
CID 142582682
1-(6-fluoroquinazolin-4-yl)piperidine-4-carboxylic acid
CID 71563722

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-fluoroquinazoline?
The IUPAC name of 4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-fluoroquinazoline (CID 136518924) is 4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-fluoroquinazoline.
What is the SMILES notation for 4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-fluoroquinazoline?
The canonical SMILES for 4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-fluoroquinazoline is CCC1CN(c2ncnc3ccc(F)cc23)CCN1CC(F)F.
What is the InChIKey of 4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-fluoroquinazoline?
The InChIKey is FSIOGAJJIKIRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4/c1-2-12-8-23(6-5-22(12)9-15(18)19)16-13-7-11(17)3-4-14(13)20-10-21-16/h3-4,7,10,12,15H,2,5-6,8-9H2,1H3.
What are the key properties of 4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-fluoroquinazoline?
4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-fluoroquinazoline has a molecular weight of 324.35 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-fluoroquinazoline is sourced from PubChem (CID 136518924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).