4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile;hydrochloride

C16H21ClF3N3O — CID 18789778

IUPAC4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(C2CCC(NCCN)CC2)c(OC(F)(F)F)c1
InChIInChI=1S/C16H20F3N3O.ClH/c17-16(18,19)23-15-9-11(10-21)1-6-14(15)12-2-4-13(5-3-12)22-8-7-20;/h1,6,9,12-13,22H,2-5,7-8,20H2;1H
InChIKeyQJJRJKBWGSIUCI-UHFFFAOYSA-N
MW363.81 g/mol
LogP3.45
Rot. Bonds5

About 4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile;hydrochloride

4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile;hydrochloride (PubChem CID 18789778) has the molecular formula C16H21ClF3N3O and a molecular weight of 363.81 g/mol. Its IUPAC name is 4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile;hydrochloride
PubChem CID18789778
Molecular FormulaC16H21ClF3N3O
Molecular Weight363.81 g/mol
Exact Mass363.13
IUPAC Name4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(C2CCC(NCCN)CC2)c(OC(F)(F)F)c1
InChIInChI=1S/C16H20F3N3O.ClH/c17-16(18,19)23-15-9-11(10-21)1-6-14(15)12-2-4-13(5-3-12)22-8-7-20;/h1,6,9,12-13,22H,2-5,7-8,20H2;1H
InChIKeyQJJRJKBWGSIUCI-UHFFFAOYSA-N
XLogP3.45
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.81
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R)-3-(methylamino)-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile;hydrochloride
CID 54584872
3-[2-Methoxy-4-(trifluoromethyl)phenyl]piperidine
CID 84709860
(R)-2-(3-(methylamino)-1-phenylpropoxy)-4-(trifluoromethyl)benzonitrile hydrochloride
CID 54584873
2-[[3-Methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 17963963
3-Fluoro-5-[2-(piperidin-4-ylmethyl)phenoxy]benzonitrile
CID 18669382
4-[4-(2-Aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile
CID 18789779
2-[[4-Cyano-4-[2-(trifluoromethoxy)phenyl]cyclohexyl]amino]acetamide
CID 18789795
4-[3-(Trifluoromethoxy)phenyl]piperidine-4-carbonitrile
CID 23133762
(3R,4R)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidine;hydrochloride
CID 51353696
(3R,4R)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidine
CID 51353697
Cis-4-(2-Methoxy-4-(trifluoromethyl)phenyl)-3-methylpiperidine HCl salt
CID 51354015
(3S,4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidine
CID 51354016

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile;hydrochloride?
The IUPAC name of 4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile;hydrochloride (CID 18789778) is 4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile;hydrochloride.
What is the SMILES notation for 4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile;hydrochloride?
The canonical SMILES for 4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile;hydrochloride is Cl.N#Cc1ccc(C2CCC(NCCN)CC2)c(OC(F)(F)F)c1.
What is the InChIKey of 4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile;hydrochloride?
The InChIKey is QJJRJKBWGSIUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O.ClH/c17-16(18,19)23-15-9-11(10-21)1-6-14(15)12-2-4-13(5-3-12)22-8-7-20;/h1,6,9,12-13,22H,2-5,7-8,20H2;1H.
What are the key properties of 4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile;hydrochloride?
4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile;hydrochloride has a molecular weight of 363.81 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile;hydrochloride is sourced from PubChem (CID 18789778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).