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

C16H20F3N3O — CID 18789779

IUPAC4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile
SMILESN#Cc1ccc(C2CCC(NCCN)CC2)c(OC(F)(F)F)c1
InChIInChI=1S/C16H20F3N3O/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
InChIKeyNVNUFCKGCIXHRJ-UHFFFAOYSA-N
MW327.35 g/mol
LogP3.03
Rot. Bonds5

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

4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile (PubChem CID 18789779) has the molecular formula C16H20F3N3O and a molecular weight of 327.35 g/mol. Its IUPAC name is 4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile
PubChem CID18789779
Molecular FormulaC16H20F3N3O
Molecular Weight327.35 g/mol
Exact Mass327.16
IUPAC Name4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile
SMILESN#Cc1ccc(C2CCC(NCCN)CC2)c(OC(F)(F)F)c1
InChIInChI=1S/C16H20F3N3O/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
InChIKeyNVNUFCKGCIXHRJ-UHFFFAOYSA-N
XLogP3.03
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.03
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
3-[3-Methoxy-4-(trifluoromethyl)phenyl]piperidine
CID 84806174
(R)-2-(3-(methylamino)-1-phenylpropoxy)-4-(trifluoromethyl)benzonitrile hydrochloride
CID 54584873
(2R,3S,4R)-3-[4-(2,6-difluoro-4-methoxy-phenyl)phenyl]-4-(fluoromethyl)azetidine-2-carbonitrile
CID 176457156
2-[3-Methoxy-4-(trifluoromethyl)benzyl]piperazine dihydrobromide
CID 17963962
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;hydrochloride
CID 18789778
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile?
The IUPAC name of 4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile (CID 18789779) is 4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile is N#Cc1ccc(C2CCC(NCCN)CC2)c(OC(F)(F)F)c1.
What is the InChIKey of 4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile?
The InChIKey is NVNUFCKGCIXHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O/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.
What are the key properties of 4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile?
4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile has a molecular weight of 327.35 g/mol, XLogP of 3.03, 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 is sourced from PubChem (CID 18789779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).