2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C15H18ClF3N2 — CID 79923127

IUPAC2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESFC(F)(F)c1ccc(N2CCCN3CCCC3C2)c(Cl)c1
InChIInChI=1S/C15H18ClF3N2/c16-13-9-11(15(17,18)19)4-5-14(13)21-8-2-7-20-6-1-3-12(20)10-21/h4-5,9,12H,1-3,6-8,10H2
InChIKeyGDTFGZXOAIFHAV-UHFFFAOYSA-N
MW318.77 g/mol
LogP4.03
Rot. Bonds1

About 2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 79923127) has the molecular formula C15H18ClF3N2 and a molecular weight of 318.77 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID79923127
Molecular FormulaC15H18ClF3N2
Molecular Weight318.77 g/mol
Exact Mass318.11
IUPAC Name2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESFC(F)(F)c1ccc(N2CCCN3CCCC3C2)c(Cl)c1
InChIInChI=1S/C15H18ClF3N2/c16-13-9-11(15(17,18)19)4-5-14(13)21-8-2-7-20-6-1-3-12(20)10-21/h4-5,9,12H,1-3,6-8,10H2
InChIKeyGDTFGZXOAIFHAV-UHFFFAOYSA-N
XLogP4.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.77
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chloro-4-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79938997
2-(2-chloro-4-iodophenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 107603949
2-(2-chloro-5-iodophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 114261403
2-(2,5-dichlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939288
[1-[2-chloro-4-(trifluoromethyl)phenyl]piperidin-3-yl] carbamate
CID 175145028
3-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline
CID 63168533
2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 114562594
2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophenyl]ethanamine
CID 114861027
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylpiperidin-4-one
CID 63668791
(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]ethanol
CID 79935263
2-(4-chlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939590
2-(4-bromo-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939752

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 79923127) is 2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is FC(F)(F)c1ccc(N2CCCN3CCCC3C2)c(Cl)c1.
What is the InChIKey of 2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is GDTFGZXOAIFHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3N2/c16-13-9-11(15(17,18)19)4-5-14(13)21-8-2-7-20-6-1-3-12(20)10-21/h4-5,9,12H,1-3,6-8,10H2.
What are the key properties of 2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 318.77 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 79923127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).