N-ethenyl-N,2-dimethyl-5-pentan-3-yl-3-[4-(trifluoromethoxy)phenyl]aniline

C22H26F3NO — CID 168905645

IUPACN-ethenyl-N,2-dimethyl-5-pentan-3-yl-3-[4-(trifluoromethoxy)phenyl]aniline
SMILESC=CN(C)c1cc(C(CC)CC)cc(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C22H26F3NO/c1-6-16(7-2)18-13-20(15(4)21(14-18)26(5)8-3)17-9-11-19(12-10-17)27-22(23,24)25/h8-14,16H,3,6-7H2,1-2,4-5H3
InChIKeyPRYTUPHCYSTFDD-UHFFFAOYSA-N
MW377.45 g/mol
LogP7.04
Rot. Bonds7

About N-ethenyl-N,2-dimethyl-5-pentan-3-yl-3-[4-(trifluoromethoxy)phenyl]aniline

N-ethenyl-N,2-dimethyl-5-pentan-3-yl-3-[4-(trifluoromethoxy)phenyl]aniline (PubChem CID 168905645) has the molecular formula C22H26F3NO and a molecular weight of 377.45 g/mol. Its IUPAC name is N-ethenyl-N,2-dimethyl-5-pentan-3-yl-3-[4-(trifluoromethoxy)phenyl]aniline.

Molecular Properties

Compound NameN-ethenyl-N,2-dimethyl-5-pentan-3-yl-3-[4-(trifluoromethoxy)phenyl]aniline
PubChem CID168905645
Molecular FormulaC22H26F3NO
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC NameN-ethenyl-N,2-dimethyl-5-pentan-3-yl-3-[4-(trifluoromethoxy)phenyl]aniline
SMILESC=CN(C)c1cc(C(CC)CC)cc(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C22H26F3NO/c1-6-16(7-2)18-13-20(15(4)21(14-18)26(5)8-3)17-9-11-19(12-10-17)27-22(23,24)25/h8-14,16H,3,6-7H2,1-2,4-5H3
InChIKeyPRYTUPHCYSTFDD-UHFFFAOYSA-N
XLogP7.04
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.45
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-[1-fluoroethyl(methyl)amino]-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;propane
CID 168904692
[2-bromo-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methanol
CID 168904618
N-[[2-(2-hydroxyethylamino)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide
CID 168905023
4-fluoro-N,N-dimethyl-2-[4-(trifluoromethoxy)phenyl]aniline
CID 166640991
4-N,4-N,2-trimethyl-5-[4-(trifluoromethoxy)phenyl]benzene-1,4-diamine
CID 59820952
ethane;4-methyl-3-(2-methylbutylideneamino)-5-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 168904866
ethane;2-ethenyl-4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168905325
2-ethyl-N,6-dimethyl-3-(methylaminomethyl)-N-[(E)-2-methylbut-1-enyl]-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168905512
5-chloro-N,N-dimethyl-2-[4-(trifluoromethoxy)phenyl]aniline
CID 118813118
2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168904688
2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;(E)-N,N,2-trimethylbut-1-en-1-amine
CID 168905590
N,2-dimethyl-5-nitro-N-prop-1-ynyl-3-[4-(trifluoromethoxy)phenyl]aniline;ethane
CID 168904697

Frequently Asked Questions

What is the IUPAC name of N-ethenyl-N,2-dimethyl-5-pentan-3-yl-3-[4-(trifluoromethoxy)phenyl]aniline?
The IUPAC name of N-ethenyl-N,2-dimethyl-5-pentan-3-yl-3-[4-(trifluoromethoxy)phenyl]aniline (CID 168905645) is N-ethenyl-N,2-dimethyl-5-pentan-3-yl-3-[4-(trifluoromethoxy)phenyl]aniline.
What is the SMILES notation for N-ethenyl-N,2-dimethyl-5-pentan-3-yl-3-[4-(trifluoromethoxy)phenyl]aniline?
The canonical SMILES for N-ethenyl-N,2-dimethyl-5-pentan-3-yl-3-[4-(trifluoromethoxy)phenyl]aniline is C=CN(C)c1cc(C(CC)CC)cc(-c2ccc(OC(F)(F)F)cc2)c1C.
What is the InChIKey of N-ethenyl-N,2-dimethyl-5-pentan-3-yl-3-[4-(trifluoromethoxy)phenyl]aniline?
The InChIKey is PRYTUPHCYSTFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO/c1-6-16(7-2)18-13-20(15(4)21(14-18)26(5)8-3)17-9-11-19(12-10-17)27-22(23,24)25/h8-14,16H,3,6-7H2,1-2,4-5H3.
What are the key properties of N-ethenyl-N,2-dimethyl-5-pentan-3-yl-3-[4-(trifluoromethoxy)phenyl]aniline?
N-ethenyl-N,2-dimethyl-5-pentan-3-yl-3-[4-(trifluoromethoxy)phenyl]aniline has a molecular weight of 377.45 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenyl-N,2-dimethyl-5-pentan-3-yl-3-[4-(trifluoromethoxy)phenyl]aniline is sourced from PubChem (CID 168905645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).