N-[4-(2-ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-2-(trifluoromethyl)pentyl]-1-methylidene-2,3-dihydroinden-5-amine

C25H31F4N — CID 142566623

IUPACN-[4-(2-ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-2-(trifluoromethyl)pentyl]-1-methylidene-2,3-dihydroinden-5-amine
SMILESC=C1CCc2cc(NCC(CC(C)(C)C3=C(CC)CCC(F)=C3)C(F)(F)F)ccc21
InChIInChI=1S/C25H31F4N/c1-5-17-8-9-20(26)13-23(17)24(3,4)14-19(25(27,28)29)15-30-21-10-11-22-16(2)6-7-18(22)12-21/h10-13,19,30H,2,5-9,14-15H2,1,3-4H3
InChIKeyCJWNLJVPLUYMFA-UHFFFAOYSA-N
MW421.52 g/mol
LogP8.01
Rot. Bonds7

About N-[4-(2-ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-2-(trifluoromethyl)pentyl]-1-methylidene-2,3-dihydroinden-5-amine

N-[4-(2-ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-2-(trifluoromethyl)pentyl]-1-methylidene-2,3-dihydroinden-5-amine (PubChem CID 142566623) has the molecular formula C25H31F4N and a molecular weight of 421.52 g/mol. Its IUPAC name is N-[4-(2-ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-2-(trifluoromethyl)pentyl]-1-methylidene-2,3-dihydroinden-5-amine.

Molecular Properties

Compound NameN-[4-(2-ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-2-(trifluoromethyl)pentyl]-1-methylidene-2,3-dihydroinden-5-amine
PubChem CID142566623
Molecular FormulaC25H31F4N
Molecular Weight421.52 g/mol
Exact Mass421.24
IUPAC NameN-[4-(2-ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-2-(trifluoromethyl)pentyl]-1-methylidene-2,3-dihydroinden-5-amine
SMILESC=C1CCc2cc(NCC(CC(C)(C)C3=C(CC)CCC(F)=C3)C(F)(F)F)ccc21
InChIInChI=1S/C25H31F4N/c1-5-17-8-9-20(26)13-23(17)24(3,4)14-19(25(27,28)29)15-30-21-10-11-22-16(2)6-7-18(22)12-21/h10-13,19,30H,2,5-9,14-15H2,1,3-4H3
InChIKeyCJWNLJVPLUYMFA-UHFFFAOYSA-N
XLogP8.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-2-(trifluoromethyl)pentyl]-1-methylidene-2,3-dihydroinden-5-amine?
The IUPAC name of N-[4-(2-ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-2-(trifluoromethyl)pentyl]-1-methylidene-2,3-dihydroinden-5-amine (CID 142566623) is N-[4-(2-ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-2-(trifluoromethyl)pentyl]-1-methylidene-2,3-dihydroinden-5-amine.
What is the SMILES notation for N-[4-(2-ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-2-(trifluoromethyl)pentyl]-1-methylidene-2,3-dihydroinden-5-amine?
The canonical SMILES for N-[4-(2-ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-2-(trifluoromethyl)pentyl]-1-methylidene-2,3-dihydroinden-5-amine is C=C1CCc2cc(NCC(CC(C)(C)C3=C(CC)CCC(F)=C3)C(F)(F)F)ccc21.
What is the InChIKey of N-[4-(2-ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-2-(trifluoromethyl)pentyl]-1-methylidene-2,3-dihydroinden-5-amine?
The InChIKey is CJWNLJVPLUYMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F4N/c1-5-17-8-9-20(26)13-23(17)24(3,4)14-19(25(27,28)29)15-30-21-10-11-22-16(2)6-7-18(22)12-21/h10-13,19,30H,2,5-9,14-15H2,1,3-4H3.
What are the key properties of N-[4-(2-ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-2-(trifluoromethyl)pentyl]-1-methylidene-2,3-dihydroinden-5-amine?
N-[4-(2-ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-2-(trifluoromethyl)pentyl]-1-methylidene-2,3-dihydroinden-5-amine has a molecular weight of 421.52 g/mol, XLogP of 8.01, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-2-(trifluoromethyl)pentyl]-1-methylidene-2,3-dihydroinden-5-amine is sourced from PubChem (CID 142566623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).