N-cyclohexyl-8-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,8a-dihydrocyclopenta[c]azepin-3-amine

C22H25F3N2 — CID 143419173

IUPACN-cyclohexyl-8-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,8a-dihydrocyclopenta[c]azepin-3-amine
SMILESFC(F)(F)C1C=CC=C(C2=CC=C3C=CC(NC4CCCCC4)=NCC32)C1
InChIInChI=1S/C22H25F3N2/c23-22(24,25)17-6-4-5-16(13-17)19-11-9-15-10-12-21(26-14-20(15)19)27-18-7-2-1-3-8-18/h4-6,9-12,17-18,20H,1-3,7-8,13-14H2,(H,26,27)
InChIKeyRTBIVDLRQQKURG-UHFFFAOYSA-N
MW374.45 g/mol
LogP5.42
Rot. Bonds2

About N-cyclohexyl-8-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,8a-dihydrocyclopenta[c]azepin-3-amine

N-cyclohexyl-8-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,8a-dihydrocyclopenta[c]azepin-3-amine (PubChem CID 143419173) has the molecular formula C22H25F3N2 and a molecular weight of 374.45 g/mol. Its IUPAC name is N-cyclohexyl-8-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,8a-dihydrocyclopenta[c]azepin-3-amine.

Molecular Properties

Compound NameN-cyclohexyl-8-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,8a-dihydrocyclopenta[c]azepin-3-amine
PubChem CID143419173
Molecular FormulaC22H25F3N2
Molecular Weight374.45 g/mol
Exact Mass374.20
IUPAC NameN-cyclohexyl-8-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,8a-dihydrocyclopenta[c]azepin-3-amine
SMILESFC(F)(F)C1C=CC=C(C2=CC=C3C=CC(NC4CCCCC4)=NCC32)C1
InChIInChI=1S/C22H25F3N2/c23-22(24,25)17-6-4-5-16(13-17)19-11-9-15-10-12-21(26-14-20(15)19)27-18-7-2-1-3-8-18/h4-6,9-12,17-18,20H,1-3,7-8,13-14H2,(H,26,27)
InChIKeyRTBIVDLRQQKURG-UHFFFAOYSA-N
XLogP5.42
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.45
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-aminoethylimino)-N-[3-(1,1-difluoroethyl)-2-ethenylpenta-2,4-dienyl]-N,8-diethyl-6-methyl-8,8a-dihydro-3H-quinolin-2-amine
CID 123724180
4,4-difluoro-N'-methyl-N-[(5-methylcyclohexa-2,4-dien-1-yl)methyl]cyclohexane-1-carboximidamide
CID 167148982
3-(difluoromethyl)-2-[(1E,5E)-hepta-1,5-dienyl]-4-[[(4S)-4-[1-(methylamino)pentan-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2,3-dihydropyridin-6-amine
CID 163248382

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-8-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,8a-dihydrocyclopenta[c]azepin-3-amine?
The IUPAC name of N-cyclohexyl-8-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,8a-dihydrocyclopenta[c]azepin-3-amine (CID 143419173) is N-cyclohexyl-8-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,8a-dihydrocyclopenta[c]azepin-3-amine.
What is the SMILES notation for N-cyclohexyl-8-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,8a-dihydrocyclopenta[c]azepin-3-amine?
The canonical SMILES for N-cyclohexyl-8-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,8a-dihydrocyclopenta[c]azepin-3-amine is FC(F)(F)C1C=CC=C(C2=CC=C3C=CC(NC4CCCCC4)=NCC32)C1.
What is the InChIKey of N-cyclohexyl-8-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,8a-dihydrocyclopenta[c]azepin-3-amine?
The InChIKey is RTBIVDLRQQKURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2/c23-22(24,25)17-6-4-5-16(13-17)19-11-9-15-10-12-21(26-14-20(15)19)27-18-7-2-1-3-8-18/h4-6,9-12,17-18,20H,1-3,7-8,13-14H2,(H,26,27).
What are the key properties of N-cyclohexyl-8-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,8a-dihydrocyclopenta[c]azepin-3-amine?
N-cyclohexyl-8-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,8a-dihydrocyclopenta[c]azepin-3-amine has a molecular weight of 374.45 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-8-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,8a-dihydrocyclopenta[c]azepin-3-amine is sourced from PubChem (CID 143419173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).