N'-butyl-N-[(1E)-1-[6-methylidene-5-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]-N'-propylethane-1,2-diamine

C19H29F3N2 — CID 170408620

IUPACN'-butyl-N-[(1E)-1-[6-methylidene-5-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]-N'-propylethane-1,2-diamine
SMILESC=c1c(C(F)(F)F)ccc/c1=C(/C)NCCN(CCC)CCCC
InChIInChI=1S/C19H29F3N2/c1-5-7-13-24(12-6-2)14-11-23-16(4)17-9-8-10-18(15(17)3)19(20,21)22/h8-10,23H,3,5-7,11-14H2,1-2,4H3/b17-16+
InChIKeyLZCCNSKQDYYSMR-WUKNDPDISA-N
MW342.45 g/mol
LogP3.35
Rot. Bonds9

About N'-butyl-N-[(1E)-1-[6-methylidene-5-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]-N'-propylethane-1,2-diamine

N'-butyl-N-[(1E)-1-[6-methylidene-5-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]-N'-propylethane-1,2-diamine (PubChem CID 170408620) has the molecular formula C19H29F3N2 and a molecular weight of 342.45 g/mol. Its IUPAC name is N'-butyl-N-[(1E)-1-[6-methylidene-5-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]-N'-propylethane-1,2-diamine.

Molecular Properties

Compound NameN'-butyl-N-[(1E)-1-[6-methylidene-5-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]-N'-propylethane-1,2-diamine
PubChem CID170408620
Molecular FormulaC19H29F3N2
Molecular Weight342.45 g/mol
Exact Mass342.23
IUPAC NameN'-butyl-N-[(1E)-1-[6-methylidene-5-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]-N'-propylethane-1,2-diamine
SMILESC=c1c(C(F)(F)F)ccc/c1=C(/C)NCCN(CCC)CCCC
InChIInChI=1S/C19H29F3N2/c1-5-7-13-24(12-6-2)14-11-23-16(4)17-9-8-10-18(15(17)3)19(20,21)22/h8-10,23H,3,5-7,11-14H2,1-2,4H3/b17-16+
InChIKeyLZCCNSKQDYYSMR-WUKNDPDISA-N
XLogP3.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N'-butyl-N-[(1E)-1-[6-methylidene-5-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]-N'-propylethane-1,2-diamine?
The IUPAC name of N'-butyl-N-[(1E)-1-[6-methylidene-5-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]-N'-propylethane-1,2-diamine (CID 170408620) is N'-butyl-N-[(1E)-1-[6-methylidene-5-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]-N'-propylethane-1,2-diamine.
What is the SMILES notation for N'-butyl-N-[(1E)-1-[6-methylidene-5-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]-N'-propylethane-1,2-diamine?
The canonical SMILES for N'-butyl-N-[(1E)-1-[6-methylidene-5-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]-N'-propylethane-1,2-diamine is C=c1c(C(F)(F)F)ccc/c1=C(/C)NCCN(CCC)CCCC.
What is the InChIKey of N'-butyl-N-[(1E)-1-[6-methylidene-5-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]-N'-propylethane-1,2-diamine?
The InChIKey is LZCCNSKQDYYSMR-WUKNDPDISA-N. The full InChI is InChI=1S/C19H29F3N2/c1-5-7-13-24(12-6-2)14-11-23-16(4)17-9-8-10-18(15(17)3)19(20,21)22/h8-10,23H,3,5-7,11-14H2,1-2,4H3/b17-16+.
What are the key properties of N'-butyl-N-[(1E)-1-[6-methylidene-5-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]-N'-propylethane-1,2-diamine?
N'-butyl-N-[(1E)-1-[6-methylidene-5-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]-N'-propylethane-1,2-diamine has a molecular weight of 342.45 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-N-[(1E)-1-[6-methylidene-5-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]ethyl]-N'-propylethane-1,2-diamine is sourced from PubChem (CID 170408620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).