5-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-2-nonoxypyrimidine

C26H37F3N2O3 — CID 22913395

IUPAC5-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-2-nonoxypyrimidine
SMILESCCCCCCCCCOc1ncc(-c2ccc(OCC(OCCCC)C(F)(F)F)cc2)cn1
InChIInChI=1S/C26H37F3N2O3/c1-3-5-7-8-9-10-11-17-33-25-30-18-22(19-31-25)21-12-14-23(15-13-21)34-20-24(26(27,28)29)32-16-6-4-2/h12-15,18-19,24H,3-11,16-17,20H2,1-2H3
InChIKeyIZERTYDHBRMZRP-UHFFFAOYSA-N
MW482.59 g/mol
LogP7.40
Rot. Bonds17

About 5-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-2-nonoxypyrimidine

5-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-2-nonoxypyrimidine (PubChem CID 22913395) has the molecular formula C26H37F3N2O3 and a molecular weight of 482.59 g/mol. Its IUPAC name is 5-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-2-nonoxypyrimidine.

Molecular Properties

Compound Name5-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-2-nonoxypyrimidine
PubChem CID22913395
Molecular FormulaC26H37F3N2O3
Molecular Weight482.59 g/mol
Exact Mass482.28
IUPAC Name5-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-2-nonoxypyrimidine
SMILESCCCCCCCCCOc1ncc(-c2ccc(OCC(OCCCC)C(F)(F)F)cc2)cn1
InChIInChI=1S/C26H37F3N2O3/c1-3-5-7-8-9-10-11-17-33-25-30-18-22(19-31-25)21-12-14-23(15-13-21)34-20-24(26(27,28)29)32-16-6-4-2/h12-15,18-19,24H,3-11,16-17,20H2,1-2H3
InChIKeyIZERTYDHBRMZRP-UHFFFAOYSA-N
XLogP7.40
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-nonylphenyl)-5-[4-(3,3,3-trifluoro-2-pentoxypropoxy)phenyl]pyrimidine
CID 22913252
5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-octoxypyrimidine
CID 18658272
2-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-5-hexylpyrimidine
CID 22913188
2-[4-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]phenyl]-5-butylpyridine
CID 22913337
5-[4-(7-methyloctoxy)phenyl]-2-nonoxypyrimidine
CID 67864487
[4-(2-octoxypyrimidin-5-yl)phenyl] trifluoromethanesulfonate
CID 23238465
5-(4-decoxyphenyl)-2-[(5R)-5-fluoroheptoxy]pyrimidine
CID 101074691
ethyl-dimethyl-[6-[4-(2-octoxypyrimidin-5-yl)phenoxy]hexyl]silane
CID 18964605
5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonoxyphenyl)pyrimidine
CID 22161111
5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexoxyphenyl)pyrimidine
CID 22161090
[1,1,1-trifluoro-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate
CID 22913386
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-2-nonoxypyrimidine?
The IUPAC name of 5-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-2-nonoxypyrimidine (CID 22913395) is 5-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-2-nonoxypyrimidine.
What is the SMILES notation for 5-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-2-nonoxypyrimidine?
The canonical SMILES for 5-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-2-nonoxypyrimidine is CCCCCCCCCOc1ncc(-c2ccc(OCC(OCCCC)C(F)(F)F)cc2)cn1.
What is the InChIKey of 5-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-2-nonoxypyrimidine?
The InChIKey is IZERTYDHBRMZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F3N2O3/c1-3-5-7-8-9-10-11-17-33-25-30-18-22(19-31-25)21-12-14-23(15-13-21)34-20-24(26(27,28)29)32-16-6-4-2/h12-15,18-19,24H,3-11,16-17,20H2,1-2H3.
What are the key properties of 5-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-2-nonoxypyrimidine?
5-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-2-nonoxypyrimidine has a molecular weight of 482.59 g/mol, XLogP of 7.40, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-2-nonoxypyrimidine is sourced from PubChem (CID 22913395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).