2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine

C15H14F3NOS — CID 11681177

IUPAC2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
SMILESFC(F)(F)Oc1ccc(-c2cc3c(s2)CCNCC3)cc1
InChIInChI=1S/C15H14F3NOS/c16-15(17,18)20-12-3-1-10(2-4-12)14-9-11-5-7-19-8-6-13(11)21-14/h1-4,9,19H,5-8H2
InChIKeyQRCNEAFNUCBYTI-UHFFFAOYSA-N
MW313.34 g/mol
LogP4.00
Rot. Bonds2

About 2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine

2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine (PubChem CID 11681177) has the molecular formula C15H14F3NOS and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine.

Molecular Properties

Compound Name2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
PubChem CID11681177
Molecular FormulaC15H14F3NOS
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Name2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
SMILESFC(F)(F)Oc1ccc(-c2cc3c(s2)CCNCC3)cc1
InChIInChI=1S/C15H14F3NOS/c16-15(17,18)20-12-3-1-10(2-4-12)14-9-11-5-7-19-8-6-13(11)21-14/h1-4,9,19H,5-8H2
InChIKeyQRCNEAFNUCBYTI-UHFFFAOYSA-N
XLogP4.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 57094378
4-[4-(trifluoromethoxy)phenyl]-1,2,3,6-tetrahydropyridine;hydrochloride
CID 23081381
6-[4-(trifluoromethoxy)phenoxy]-1,2,3,4-tetrahydroisoquinoline
CID 91102700
6-methoxy-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophene
CID 90343137
2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-6-ol
CID 146526475
6-[4-(trifluoromethoxy)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136941685
N-methyl-N-piperidin-4-yl-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide;hydrochloride
CID 119441884
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
10-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
CID 21132043
1-[4-(trifluoromethoxy)phenyl]piperazine;hydrochloride
CID 86767631
piperidin-4-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 23081458
1-fluoro-3,5-bis[4-(trifluoromethoxy)phenyl]benzene
CID 164895353

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
The IUPAC name of 2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine (CID 11681177) is 2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine.
What is the SMILES notation for 2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
The canonical SMILES for 2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine is FC(F)(F)Oc1ccc(-c2cc3c(s2)CCNCC3)cc1.
What is the InChIKey of 2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
The InChIKey is QRCNEAFNUCBYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NOS/c16-15(17,18)20-12-3-1-10(2-4-12)14-9-11-5-7-19-8-6-13(11)21-14/h1-4,9,19H,5-8H2.
What are the key properties of 2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine has a molecular weight of 313.34 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine is sourced from PubChem (CID 11681177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).