3-(2,2-difluoroethyl)-4-(2-ethylbutyl)-6-fluoro-4-phenylquinazoline

C22H25F3N2 — CID 141150782

IUPAC3-(2,2-difluoroethyl)-4-(2-ethylbutyl)-6-fluoro-4-phenylquinazoline
SMILESCCC(CC)CC1(c2ccccc2)c2cc(F)ccc2N=CN1CC(F)F
InChIInChI=1S/C22H25F3N2/c1-3-16(4-2)13-22(17-8-6-5-7-9-17)19-12-18(23)10-11-20(19)26-15-27(22)14-21(24)25/h5-12,15-16,21H,3-4,13-14H2,1-2H3
InChIKeyUFDKGEPWTKASOV-UHFFFAOYSA-N
MW374.45 g/mol
LogP6.14
Rot. Bonds7

About 3-(2,2-difluoroethyl)-4-(2-ethylbutyl)-6-fluoro-4-phenylquinazoline

3-(2,2-difluoroethyl)-4-(2-ethylbutyl)-6-fluoro-4-phenylquinazoline (PubChem CID 141150782) has the molecular formula C22H25F3N2 and a molecular weight of 374.45 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-4-(2-ethylbutyl)-6-fluoro-4-phenylquinazoline.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-4-(2-ethylbutyl)-6-fluoro-4-phenylquinazoline
PubChem CID141150782
Molecular FormulaC22H25F3N2
Molecular Weight374.45 g/mol
Exact Mass374.20
IUPAC Name3-(2,2-difluoroethyl)-4-(2-ethylbutyl)-6-fluoro-4-phenylquinazoline
SMILESCCC(CC)CC1(c2ccccc2)c2cc(F)ccc2N=CN1CC(F)F
InChIInChI=1S/C22H25F3N2/c1-3-16(4-2)13-22(17-8-6-5-7-9-17)19-12-18(23)10-11-20(19)26-15-27(22)14-21(24)25/h5-12,15-16,21H,3-4,13-14H2,1-2H3
InChIKeyUFDKGEPWTKASOV-UHFFFAOYSA-N
XLogP6.14
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.45
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-2-enyl-1H-quinazolin-2-one
CID 11855365
4-(cyclopropylmethyl)-3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-1H-quinazolin-2-one
CID 59346595
3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-1-en-2-yl-1H-quinazolin-2-one
CID 59346591
5-fluoro-3,3-dimethylindole
CID 45090803
11-fluoro-3-(2-fluoropentan-3-yl)-3H-[1,2,4]oxadiazolo[4,3-f]phenanthridine
CID 143792572
1-(2,2-difluoroethyl)-3,6,6-trimethyl-3-phenylpiperazine-2,5-dione
CID 64880613
1-[2-(2,4-difluorophenyl)sulfanylphenyl]propan-1-one
CID 112677665
ethyl-(3-fluorophenyl)-diphenylphosphanium
CID 174725265
1-ethyl-7-fluoroquinolin-1-ium
CID 44723590
(3aS,8bR)-7-fluoro-3-(4-methylphenyl)sulfonyl-8b-phenyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
CID 134847215
1-[(5R)-5-(3-amino-2-fluoropropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone
CID 70946459
5-chloro-3-(2-chloro-4-fluorophenyl)-3-methylindole
CID 141042971

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-4-(2-ethylbutyl)-6-fluoro-4-phenylquinazoline?
The IUPAC name of 3-(2,2-difluoroethyl)-4-(2-ethylbutyl)-6-fluoro-4-phenylquinazoline (CID 141150782) is 3-(2,2-difluoroethyl)-4-(2-ethylbutyl)-6-fluoro-4-phenylquinazoline.
What is the SMILES notation for 3-(2,2-difluoroethyl)-4-(2-ethylbutyl)-6-fluoro-4-phenylquinazoline?
The canonical SMILES for 3-(2,2-difluoroethyl)-4-(2-ethylbutyl)-6-fluoro-4-phenylquinazoline is CCC(CC)CC1(c2ccccc2)c2cc(F)ccc2N=CN1CC(F)F.
What is the InChIKey of 3-(2,2-difluoroethyl)-4-(2-ethylbutyl)-6-fluoro-4-phenylquinazoline?
The InChIKey is UFDKGEPWTKASOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2/c1-3-16(4-2)13-22(17-8-6-5-7-9-17)19-12-18(23)10-11-20(19)26-15-27(22)14-21(24)25/h5-12,15-16,21H,3-4,13-14H2,1-2H3.
What are the key properties of 3-(2,2-difluoroethyl)-4-(2-ethylbutyl)-6-fluoro-4-phenylquinazoline?
3-(2,2-difluoroethyl)-4-(2-ethylbutyl)-6-fluoro-4-phenylquinazoline has a molecular weight of 374.45 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-4-(2-ethylbutyl)-6-fluoro-4-phenylquinazoline is sourced from PubChem (CID 141150782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).