N-[(2,3,4,5,6-pentamethylphenyl)methyl]-3,5-bis(trifluoromethyl)aniline

C20H21F6N — CID 2803783

IUPACN-[(2,3,4,5,6-pentamethylphenyl)methyl]-3,5-bis(trifluoromethyl)aniline
SMILESCc1c(C)c(C)c(CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1C
InChIInChI=1S/C20H21F6N/c1-10-11(2)13(4)18(14(5)12(10)3)9-27-17-7-15(19(21,22)23)6-16(8-17)20(24,25)26/h6-8,27H,9H2,1-5H3
InChIKeyCGQYLPOUGKMWDL-UHFFFAOYSA-N
MW389.38 g/mol
LogP6.88
Rot. Bonds3

About N-[(2,3,4,5,6-pentamethylphenyl)methyl]-3,5-bis(trifluoromethyl)aniline

N-[(2,3,4,5,6-pentamethylphenyl)methyl]-3,5-bis(trifluoromethyl)aniline (PubChem CID 2803783) has the molecular formula C20H21F6N and a molecular weight of 389.38 g/mol. Its IUPAC name is N-[(2,3,4,5,6-pentamethylphenyl)methyl]-3,5-bis(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(2,3,4,5,6-pentamethylphenyl)methyl]-3,5-bis(trifluoromethyl)aniline
PubChem CID2803783
Molecular FormulaC20H21F6N
Molecular Weight389.38 g/mol
Exact Mass389.16
IUPAC NameN-[(2,3,4,5,6-pentamethylphenyl)methyl]-3,5-bis(trifluoromethyl)aniline
SMILESCc1c(C)c(C)c(CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1C
InChIInChI=1S/C20H21F6N/c1-10-11(2)13(4)18(14(5)12(10)3)9-27-17-7-15(19(21,22)23)6-16(8-17)20(24,25)26/h6-8,27H,9H2,1-5H3
InChIKeyCGQYLPOUGKMWDL-UHFFFAOYSA-N
XLogP6.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.38
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(2,3,4,5,6-pentamethylphenyl)methyl]-3,5-bis(trifluoromethyl)aniline?
The IUPAC name of N-[(2,3,4,5,6-pentamethylphenyl)methyl]-3,5-bis(trifluoromethyl)aniline (CID 2803783) is N-[(2,3,4,5,6-pentamethylphenyl)methyl]-3,5-bis(trifluoromethyl)aniline.
What is the SMILES notation for N-[(2,3,4,5,6-pentamethylphenyl)methyl]-3,5-bis(trifluoromethyl)aniline?
The canonical SMILES for N-[(2,3,4,5,6-pentamethylphenyl)methyl]-3,5-bis(trifluoromethyl)aniline is Cc1c(C)c(C)c(CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1C.
What is the InChIKey of N-[(2,3,4,5,6-pentamethylphenyl)methyl]-3,5-bis(trifluoromethyl)aniline?
The InChIKey is CGQYLPOUGKMWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6N/c1-10-11(2)13(4)18(14(5)12(10)3)9-27-17-7-15(19(21,22)23)6-16(8-17)20(24,25)26/h6-8,27H,9H2,1-5H3.
What are the key properties of N-[(2,3,4,5,6-pentamethylphenyl)methyl]-3,5-bis(trifluoromethyl)aniline?
N-[(2,3,4,5,6-pentamethylphenyl)methyl]-3,5-bis(trifluoromethyl)aniline has a molecular weight of 389.38 g/mol, XLogP of 6.88, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3,4,5,6-pentamethylphenyl)methyl]-3,5-bis(trifluoromethyl)aniline is sourced from PubChem (CID 2803783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).