1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]azepan-4-amine

C15H21F3N4 — CID 56902333

IUPAC1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]azepan-4-amine
SMILESNC1CCCN(c2nc3c(c(C(F)(F)F)n2)CCCC3)CC1
InChIInChI=1S/C15H21F3N4/c16-15(17,18)13-11-5-1-2-6-12(11)20-14(21-13)22-8-3-4-10(19)7-9-22/h10H,1-9,19H2
InChIKeyKWWWQPDNAHQGOB-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.69
Rot. Bonds1

About 1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]azepan-4-amine

1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]azepan-4-amine (PubChem CID 56902333) has the molecular formula C15H21F3N4 and a molecular weight of 314.36 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]azepan-4-amine.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]azepan-4-amine
PubChem CID56902333
Molecular FormulaC15H21F3N4
Molecular Weight314.36 g/mol
Exact Mass314.17
IUPAC Name1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]azepan-4-amine
SMILESNC1CCCN(c2nc3c(c(C(F)(F)F)n2)CCCC3)CC1
InChIInChI=1S/C15H21F3N4/c16-15(17,18)13-11-5-1-2-6-12(11)20-14(21-13)22-8-3-4-10(19)7-9-22/h10H,1-9,19H2
InChIKeyKWWWQPDNAHQGOB-UHFFFAOYSA-N
XLogP2.69
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]piperidin-4-amine
CID 82192137
2-(azepan-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 17382095
2-piperidin-1-yl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114737989
N-cyclopropyl-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxamide
CID 56918333
4-(hydroxymethyl)-9-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 135104663
5-methyl-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrazol-3-amine
CID 82192549
1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-amine;dihydrochloride
CID 171689379
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172667393
[2-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]methanamine
CID 28908587
[(1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol
CID 165421513
(3S)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-amine
CID 125441360
1-(4,6-dichloro-1,3,5-triazin-2-yl)piperidin-4-amine
CID 129011540

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]azepan-4-amine?
The IUPAC name of 1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]azepan-4-amine (CID 56902333) is 1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]azepan-4-amine.
What is the SMILES notation for 1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]azepan-4-amine?
The canonical SMILES for 1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]azepan-4-amine is NC1CCCN(c2nc3c(c(C(F)(F)F)n2)CCCC3)CC1.
What is the InChIKey of 1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]azepan-4-amine?
The InChIKey is KWWWQPDNAHQGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4/c16-15(17,18)13-11-5-1-2-6-12(11)20-14(21-13)22-8-3-4-10(19)7-9-22/h10H,1-9,19H2.
What are the key properties of 1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]azepan-4-amine?
1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]azepan-4-amine has a molecular weight of 314.36 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]azepan-4-amine is sourced from PubChem (CID 56902333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).