2-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)quinazoline

C17H21F2N3 — CID 133322934

IUPAC2-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)quinazoline
SMILESCC1(C)CCCN(c2nc(C(F)F)nc3ccccc23)CC1
InChIInChI=1S/C17H21F2N3/c1-17(2)8-5-10-22(11-9-17)16-12-6-3-4-7-13(12)20-15(21-16)14(18)19/h3-4,6-7,14H,5,8-11H2,1-2H3
InChIKeyDUYILWINDTVRSG-UHFFFAOYSA-N
MW305.37 g/mol
LogP4.58
Rot. Bonds2

About 2-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)quinazoline

2-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)quinazoline (PubChem CID 133322934) has the molecular formula C17H21F2N3 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)quinazoline.

Molecular Properties

Compound Name2-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)quinazoline
PubChem CID133322934
Molecular FormulaC17H21F2N3
Molecular Weight305.37 g/mol
Exact Mass305.17
IUPAC Name2-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)quinazoline
SMILESCC1(C)CCCN(c2nc(C(F)F)nc3ccccc23)CC1
InChIInChI=1S/C17H21F2N3/c1-17(2)8-5-10-22(11-9-17)16-12-6-3-4-7-13(12)20-15(21-16)14(18)19/h3-4,6-7,14H,5,8-11H2,1-2H3
InChIKeyDUYILWINDTVRSG-UHFFFAOYSA-N
XLogP4.58
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)quinazoline?
The IUPAC name of 2-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)quinazoline (CID 133322934) is 2-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)quinazoline.
What is the SMILES notation for 2-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)quinazoline?
The canonical SMILES for 2-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)quinazoline is CC1(C)CCCN(c2nc(C(F)F)nc3ccccc23)CC1.
What is the InChIKey of 2-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)quinazoline?
The InChIKey is DUYILWINDTVRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3/c1-17(2)8-5-10-22(11-9-17)16-12-6-3-4-7-13(12)20-15(21-16)14(18)19/h3-4,6-7,14H,5,8-11H2,1-2H3.
What are the key properties of 2-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)quinazoline?
2-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)quinazoline has a molecular weight of 305.37 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)quinazoline is sourced from PubChem (CID 133322934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).