1-(cyclopentylmethoxymethyl)-3,5-bis(trifluoromethyl)benzene;ethane;(3Z,5Z)-hepta-1,3,5-triene

C24H32F6O — CID 143178199

IUPAC1-(cyclopentylmethoxymethyl)-3,5-bis(trifluoromethyl)benzene;ethane;(3Z,5Z)-hepta-1,3,5-triene
SMILESC=C/C=C\C=C/C.CC.FC(F)(F)c1cc(COCC2CCCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H16F6O.C7H10.C2H6/c16-14(17,18)12-5-11(6-13(7-12)15(19,20)21)9-22-8-10-3-1-2-4-10;1-3-5-7-6-4-2;1-2/h5-7,10H,1-4,8-9H2;3-7H,1H2,2H3;1-2H3/b;6-4-,7-5-;
InChIKeyNDWUHPPLEDIRTC-SBMQUTPRSA-N
MW450.51 g/mol
LogP8.76
Rot. Bonds6

About 1-(cyclopentylmethoxymethyl)-3,5-bis(trifluoromethyl)benzene;ethane;(3Z,5Z)-hepta-1,3,5-triene

1-(cyclopentylmethoxymethyl)-3,5-bis(trifluoromethyl)benzene;ethane;(3Z,5Z)-hepta-1,3,5-triene (PubChem CID 143178199) has the molecular formula C24H32F6O and a molecular weight of 450.51 g/mol. Its IUPAC name is 1-(cyclopentylmethoxymethyl)-3,5-bis(trifluoromethyl)benzene;ethane;(3Z,5Z)-hepta-1,3,5-triene.

Molecular Properties

Compound Name1-(cyclopentylmethoxymethyl)-3,5-bis(trifluoromethyl)benzene;ethane;(3Z,5Z)-hepta-1,3,5-triene
PubChem CID143178199
Molecular FormulaC24H32F6O
Molecular Weight450.51 g/mol
Exact Mass450.24
IUPAC Name1-(cyclopentylmethoxymethyl)-3,5-bis(trifluoromethyl)benzene;ethane;(3Z,5Z)-hepta-1,3,5-triene
SMILESC=C/C=C\C=C/C.CC.FC(F)(F)c1cc(COCC2CCCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H16F6O.C7H10.C2H6/c16-14(17,18)12-5-11(6-13(7-12)15(19,20)21)9-22-8-10-3-1-2-4-10;1-3-5-7-6-4-2;1-2/h5-7,10H,1-4,8-9H2;3-7H,1H2,2H3;1-2H3/b;6-4-,7-5-;
InChIKeyNDWUHPPLEDIRTC-SBMQUTPRSA-N
XLogP8.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.51
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 87265030
[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methanol
CID 67091416
(2R,5S)-1-(2,3-dihydro-1H-1,2,4-triazol-5-ylmethyl)-2-[(3Z,5Z)-octa-3,5,7-trienyl]-5-(phenylmethoxymethyl)piperidine;methanol;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 143245559
1-[[(1S,3R)-3-chlorocyclopentyl]methoxymethyl]-3-(trifluoromethyl)benzene
CID 143895164
[5-(cyclopentylmethoxymethyl)-2-fluorophenyl]boronic acid
CID 66324024
2-bromo-4-(cyclopentylmethoxymethyl)-1-fluorobenzene
CID 66322231
1-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,4-bis(prop-2-enoxy)butan-2-yl]oxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 11479327
(3S,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 52917329
1-[[4-[3-[[3-(trifluoromethyl)phenyl]methoxymethyl]cyclobutyl]phenyl]methyl]pyrrolidine
CID 11463820
[3-(cyclopentylmethoxymethyl)phenyl]methanamine
CID 66324298
2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylpiperazine
CID 22393872
3-(cyclopentylmethoxy)-5-(trifluoromethyl)benzonitrile
CID 122475704

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopentylmethoxymethyl)-3,5-bis(trifluoromethyl)benzene;ethane;(3Z,5Z)-hepta-1,3,5-triene?
The IUPAC name of 1-(cyclopentylmethoxymethyl)-3,5-bis(trifluoromethyl)benzene;ethane;(3Z,5Z)-hepta-1,3,5-triene (CID 143178199) is 1-(cyclopentylmethoxymethyl)-3,5-bis(trifluoromethyl)benzene;ethane;(3Z,5Z)-hepta-1,3,5-triene.
What is the SMILES notation for 1-(cyclopentylmethoxymethyl)-3,5-bis(trifluoromethyl)benzene;ethane;(3Z,5Z)-hepta-1,3,5-triene?
The canonical SMILES for 1-(cyclopentylmethoxymethyl)-3,5-bis(trifluoromethyl)benzene;ethane;(3Z,5Z)-hepta-1,3,5-triene is C=C/C=C\C=C/C.CC.FC(F)(F)c1cc(COCC2CCCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-(cyclopentylmethoxymethyl)-3,5-bis(trifluoromethyl)benzene;ethane;(3Z,5Z)-hepta-1,3,5-triene?
The InChIKey is NDWUHPPLEDIRTC-SBMQUTPRSA-N. The full InChI is InChI=1S/C15H16F6O.C7H10.C2H6/c16-14(17,18)12-5-11(6-13(7-12)15(19,20)21)9-22-8-10-3-1-2-4-10;1-3-5-7-6-4-2;1-2/h5-7,10H,1-4,8-9H2;3-7H,1H2,2H3;1-2H3/b;6-4-,7-5-;.
What are the key properties of 1-(cyclopentylmethoxymethyl)-3,5-bis(trifluoromethyl)benzene;ethane;(3Z,5Z)-hepta-1,3,5-triene?
1-(cyclopentylmethoxymethyl)-3,5-bis(trifluoromethyl)benzene;ethane;(3Z,5Z)-hepta-1,3,5-triene has a molecular weight of 450.51 g/mol, XLogP of 8.76, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopentylmethoxymethyl)-3,5-bis(trifluoromethyl)benzene;ethane;(3Z,5Z)-hepta-1,3,5-triene is sourced from PubChem (CID 143178199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).