N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-ethyl-4-(trifluoromethyl)aniline

C18H14F9N — CID 141180561

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-ethyl-4-(trifluoromethyl)aniline
SMILESCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F9N/c1-2-28(15-5-3-12(4-6-15)16(19,20)21)10-11-7-13(17(22,23)24)9-14(8-11)18(25,26)27/h3-9H,2,10H2,1H3
InChIKeyCCQDBJVJSCBAAC-UHFFFAOYSA-N
MW415.30 g/mol
LogP6.77
Rot. Bonds4

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-ethyl-4-(trifluoromethyl)aniline

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-ethyl-4-(trifluoromethyl)aniline (PubChem CID 141180561) has the molecular formula C18H14F9N and a molecular weight of 415.30 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-ethyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-ethyl-4-(trifluoromethyl)aniline
PubChem CID141180561
Molecular FormulaC18H14F9N
Molecular Weight415.30 g/mol
Exact Mass415.10
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-ethyl-4-(trifluoromethyl)aniline
SMILESCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F9N/c1-2-28(15-5-3-12(4-6-15)16(19,20)21)10-11-7-13(17(22,23)24)9-14(8-11)18(25,26)27/h3-9H,2,10H2,1H3
InChIKeyCCQDBJVJSCBAAC-UHFFFAOYSA-N
XLogP6.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.30
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-ethyl-4-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 138519666
3-[N-ethyl-4-(trifluoromethyl)anilino]propan-1-ol
CID 113468933
4-bromo-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 171614623
4-tert-butyl-N,N-diethylaniline
CID 10632068
2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[butyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol
CID 86626755
N,N-diethyl-4-[(E)-[[4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]aniline
CID 164880427
1-ethyl-3,5-bis(trifluoromethyl)benzene;methanamine
CID 142869600
4-methoxy-N-propyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 154621258
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenol
CID 174488145
N,N-dimethyl-4-(trifluoromethyl)aniline
CID 6432341
N-[(3-bromo-5-fluorophenyl)methyl]-N-ethyl-4-methylaniline
CID 79706917

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-ethyl-4-(trifluoromethyl)aniline?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-ethyl-4-(trifluoromethyl)aniline (CID 141180561) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-ethyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-ethyl-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-ethyl-4-(trifluoromethyl)aniline is CCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-ethyl-4-(trifluoromethyl)aniline?
The InChIKey is CCQDBJVJSCBAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F9N/c1-2-28(15-5-3-12(4-6-15)16(19,20)21)10-11-7-13(17(22,23)24)9-14(8-11)18(25,26)27/h3-9H,2,10H2,1H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-ethyl-4-(trifluoromethyl)aniline?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-ethyl-4-(trifluoromethyl)aniline has a molecular weight of 415.30 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-ethyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 141180561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).