(E)-1-N-ethenyl-2-N-[1-(4-ethylthiophen-2-yl)ethenyl]-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine

C21H25F3N2S — CID 134525337

IUPAC(E)-1-N-ethenyl-2-N-[1-(4-ethylthiophen-2-yl)ethenyl]-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine
SMILESC=CN(/C=C(\C)NC(=C)c1cc(CC)cs1)CC1=CCCC(C(F)(F)F)=C1
InChIInChI=1S/C21H25F3N2S/c1-5-17-11-20(27-14-17)16(4)25-15(3)12-26(6-2)13-18-8-7-9-19(10-18)21(22,23)24/h6,8,10-12,14,25H,2,4-5,7,9,13H2,1,3H3/b15-12+
InChIKeyNMBFKSNRDVXMEC-NTCAYCPXSA-N
MW394.51 g/mol
LogP6.39
Rot. Bonds8

About (E)-1-N-ethenyl-2-N-[1-(4-ethylthiophen-2-yl)ethenyl]-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine

(E)-1-N-ethenyl-2-N-[1-(4-ethylthiophen-2-yl)ethenyl]-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine (PubChem CID 134525337) has the molecular formula C21H25F3N2S and a molecular weight of 394.51 g/mol. Its IUPAC name is (E)-1-N-ethenyl-2-N-[1-(4-ethylthiophen-2-yl)ethenyl]-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine.

Molecular Properties

Compound Name(E)-1-N-ethenyl-2-N-[1-(4-ethylthiophen-2-yl)ethenyl]-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine
PubChem CID134525337
Molecular FormulaC21H25F3N2S
Molecular Weight394.51 g/mol
Exact Mass394.17
IUPAC Name(E)-1-N-ethenyl-2-N-[1-(4-ethylthiophen-2-yl)ethenyl]-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine
SMILESC=CN(/C=C(\C)NC(=C)c1cc(CC)cs1)CC1=CCCC(C(F)(F)F)=C1
InChIInChI=1S/C21H25F3N2S/c1-5-17-11-20(27-14-17)16(4)25-15(3)12-26(6-2)13-18-8-7-9-19(10-18)21(22,23)24/h6,8,10-12,14,25H,2,4-5,7,9,13H2,1,3H3/b15-12+
InChIKeyNMBFKSNRDVXMEC-NTCAYCPXSA-N
XLogP6.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (E)-1-N-ethenyl-2-N-[1-(4-ethylthiophen-2-yl)ethenyl]-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine with MolForge

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Related Compounds

N-[(3-methylthiophen-2-yl)methyl]cyclohexanamine
CID 4721499
1-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-2-amine
CID 43432705
1-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-2-amine
CID 61223006
N-benzyl-2,2,2-trifluoro-1-thiophen-2-ylethanamine
CID 101053434
2,2,2-trifluoro-N-[(1S)-1-phenylethyl]-1-thiophen-2-ylethanamine
CID 101163483
4-Trifluoromethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 59663093
CID 89300945
CID 89300945
CID 89301482
CID 89301482
6-Tert-butyl-4-fluoro-7-methylidenethieno[2,3-c]pyridine
CID 121403786
1,3-dimethyl-6-thiophen-2-yl-4-(trifluoromethyl)-2H-pyridine
CID 123915508
5-(5,5-difluoropent-1-en-2-yl)-4-methyl-1-[[5-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]thiophen-2-yl]methyl]-6-methylidene-2,3-dihydropyridine
CID 126711086
N-[1-(3,5-dimethylthiophen-2-yl)ethenyl]-2,2-difluoropropan-1-amine
CID 130216957

Frequently Asked Questions

What is the IUPAC name of (E)-1-N-ethenyl-2-N-[1-(4-ethylthiophen-2-yl)ethenyl]-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine?
The IUPAC name of (E)-1-N-ethenyl-2-N-[1-(4-ethylthiophen-2-yl)ethenyl]-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine (CID 134525337) is (E)-1-N-ethenyl-2-N-[1-(4-ethylthiophen-2-yl)ethenyl]-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine.
What is the SMILES notation for (E)-1-N-ethenyl-2-N-[1-(4-ethylthiophen-2-yl)ethenyl]-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine?
The canonical SMILES for (E)-1-N-ethenyl-2-N-[1-(4-ethylthiophen-2-yl)ethenyl]-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine is C=CN(/C=C(\C)NC(=C)c1cc(CC)cs1)CC1=CCCC(C(F)(F)F)=C1.
What is the InChIKey of (E)-1-N-ethenyl-2-N-[1-(4-ethylthiophen-2-yl)ethenyl]-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine?
The InChIKey is NMBFKSNRDVXMEC-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H25F3N2S/c1-5-17-11-20(27-14-17)16(4)25-15(3)12-26(6-2)13-18-8-7-9-19(10-18)21(22,23)24/h6,8,10-12,14,25H,2,4-5,7,9,13H2,1,3H3/b15-12+.
What are the key properties of (E)-1-N-ethenyl-2-N-[1-(4-ethylthiophen-2-yl)ethenyl]-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine?
(E)-1-N-ethenyl-2-N-[1-(4-ethylthiophen-2-yl)ethenyl]-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine has a molecular weight of 394.51 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N-ethenyl-2-N-[1-(4-ethylthiophen-2-yl)ethenyl]-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine is sourced from PubChem (CID 134525337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).