2-chloro-4-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline

C14H14ClF3N2O — CID 18992668

IUPAC2-chloro-4-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
SMILESFC(F)(F)Oc1cc(Cl)cc2c1N=C1CCCCCN1C2
InChIInChI=1S/C14H14ClF3N2O/c15-10-6-9-8-20-5-3-1-2-4-12(20)19-13(9)11(7-10)21-14(16,17)18/h6-7H,1-5,8H2
InChIKeyUXCZALIXJKCHPZ-UHFFFAOYSA-N
MW318.73 g/mol
LogP4.66
Rot. Bonds1

About 2-chloro-4-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline

2-chloro-4-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline (PubChem CID 18992668) has the molecular formula C14H14ClF3N2O and a molecular weight of 318.73 g/mol. Its IUPAC name is 2-chloro-4-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline.

Molecular Properties

Compound Name2-chloro-4-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
PubChem CID18992668
Molecular FormulaC14H14ClF3N2O
Molecular Weight318.73 g/mol
Exact Mass318.07
IUPAC Name2-chloro-4-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
SMILESFC(F)(F)Oc1cc(Cl)cc2c1N=C1CCCCCN1C2
InChIInChI=1S/C14H14ClF3N2O/c15-10-6-9-8-20-5-3-1-2-4-12(20)19-13(9)11(7-10)21-14(16,17)18/h6-7H,1-5,8H2
InChIKeyUXCZALIXJKCHPZ-UHFFFAOYSA-N
XLogP4.66
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.73
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-chloro-4-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline with MolForge

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Related Compounds

3-chloro-2,4-dimethyl-7,8,9,11-tetrahydro-6H-pyrido[2,1-b]quinazoline
CID 18992542
4-chloro-3-methyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
CID 18992973
6-chloro-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline
CID 18992286
6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
CID 10241903
1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidine
CID 175748238
1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidine
CID 123919378
1-chloro-2,3-dimethoxy-4-methyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
CID 18992574
3,5,6,7,8,9,10,11-octahydroimidazo[1,2-a]azonin-2-one
CID 90226489
1,2,3,5,6,7,8,9-octahydropyrrolo[2,1-b]quinazoline
CID 24870779
1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-6-ol
CID 130034310
5-chloro-2-(2-cyclopropylethyl)-7-(trifluoromethoxy)-3H-isoindol-1-one
CID 155368730
1,2-dibromo-5-chloro-3-(trifluoromethoxy)benzene
CID 171006255

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The IUPAC name of 2-chloro-4-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline (CID 18992668) is 2-chloro-4-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline.
What is the SMILES notation for 2-chloro-4-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The canonical SMILES for 2-chloro-4-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline is FC(F)(F)Oc1cc(Cl)cc2c1N=C1CCCCCN1C2.
What is the InChIKey of 2-chloro-4-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The InChIKey is UXCZALIXJKCHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N2O/c15-10-6-9-8-20-5-3-1-2-4-12(20)19-13(9)11(7-10)21-14(16,17)18/h6-7H,1-5,8H2.
What are the key properties of 2-chloro-4-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
2-chloro-4-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline has a molecular weight of 318.73 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline is sourced from PubChem (CID 18992668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).