2-[4-(difluoromethyl)phenyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-5-amine

C16H17F2N3 — CID 115525196

IUPAC2-[4-(difluoromethyl)phenyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-5-amine
SMILESCNC1CCCc2nc(-c3ccc(C(F)F)cc3)ncc21
InChIInChI=1S/C16H17F2N3/c1-19-13-3-2-4-14-12(13)9-20-16(21-14)11-7-5-10(6-8-11)15(17)18/h5-9,13,15,19H,2-4H2,1H3
InChIKeySMLLUQBSDBUWKG-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.68
Rot. Bonds3

About 2-[4-(difluoromethyl)phenyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-5-amine

2-[4-(difluoromethyl)phenyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-5-amine (PubChem CID 115525196) has the molecular formula C16H17F2N3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)phenyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-5-amine.

Molecular Properties

Compound Name2-[4-(difluoromethyl)phenyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-5-amine
PubChem CID115525196
Molecular FormulaC16H17F2N3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name2-[4-(difluoromethyl)phenyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-5-amine
SMILESCNC1CCCc2nc(-c3ccc(C(F)F)cc3)ncc21
InChIInChI=1S/C16H17F2N3/c1-19-13-3-2-4-14-12(13)9-20-16(21-14)11-7-5-10(6-8-11)15(17)18/h5-9,13,15,19H,2-4H2,1H3
InChIKeySMLLUQBSDBUWKG-UHFFFAOYSA-N
XLogP3.68
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)phenyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-5-amine?
The IUPAC name of 2-[4-(difluoromethyl)phenyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-5-amine (CID 115525196) is 2-[4-(difluoromethyl)phenyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-5-amine.
What is the SMILES notation for 2-[4-(difluoromethyl)phenyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-5-amine?
The canonical SMILES for 2-[4-(difluoromethyl)phenyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-5-amine is CNC1CCCc2nc(-c3ccc(C(F)F)cc3)ncc21.
What is the InChIKey of 2-[4-(difluoromethyl)phenyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-5-amine?
The InChIKey is SMLLUQBSDBUWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3/c1-19-13-3-2-4-14-12(13)9-20-16(21-14)11-7-5-10(6-8-11)15(17)18/h5-9,13,15,19H,2-4H2,1H3.
What are the key properties of 2-[4-(difluoromethyl)phenyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-5-amine?
2-[4-(difluoromethyl)phenyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-5-amine has a molecular weight of 289.33 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)phenyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-5-amine is sourced from PubChem (CID 115525196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).