N-[(4-tert-butylphenyl)methyl]-4-chloro-3-[4-(trifluoromethoxy)phenyl]aniline

C24H23ClF3NO — CID 59820837

IUPACN-[(4-tert-butylphenyl)methyl]-4-chloro-3-[4-(trifluoromethoxy)phenyl]aniline
SMILESCC(C)(C)c1ccc(CNc2ccc(Cl)c(-c3ccc(OC(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C24H23ClF3NO/c1-23(2,3)18-8-4-16(5-9-18)15-29-19-10-13-22(25)21(14-19)17-6-11-20(12-7-17)30-24(26,27)28/h4-14,29H,15H2,1-3H3
InChIKeyLIDZQKKYCQOESG-UHFFFAOYSA-N
MW433.90 g/mol
LogP7.82
Rot. Bonds5

About N-[(4-tert-butylphenyl)methyl]-4-chloro-3-[4-(trifluoromethoxy)phenyl]aniline

N-[(4-tert-butylphenyl)methyl]-4-chloro-3-[4-(trifluoromethoxy)phenyl]aniline (PubChem CID 59820837) has the molecular formula C24H23ClF3NO and a molecular weight of 433.90 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-4-chloro-3-[4-(trifluoromethoxy)phenyl]aniline.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-4-chloro-3-[4-(trifluoromethoxy)phenyl]aniline
PubChem CID59820837
Molecular FormulaC24H23ClF3NO
Molecular Weight433.90 g/mol
Exact Mass433.14
IUPAC NameN-[(4-tert-butylphenyl)methyl]-4-chloro-3-[4-(trifluoromethoxy)phenyl]aniline
SMILESCC(C)(C)c1ccc(CNc2ccc(Cl)c(-c3ccc(OC(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C24H23ClF3NO/c1-23(2,3)18-8-4-16(5-9-18)15-29-19-10-13-22(25)21(14-19)17-6-11-20(12-7-17)30-24(26,27)28/h4-14,29H,15H2,1-3H3
InChIKeyLIDZQKKYCQOESG-UHFFFAOYSA-N
XLogP7.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.90
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-4-propoxy-3-[4-(trifluoromethoxy)phenyl]aniline
CID 59820876
N-[(4-tert-butylphenyl)methyl]-4-chloro-2-[4-(trifluoromethoxy)phenyl]aniline
CID 59820940
3-chloro-4-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 28938361
N-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 63422535
2-[4-chloro-3-[4-(trifluoromethoxy)phenyl]phenyl]acetonitrile
CID 134631021
3-bromo-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 63463129
2-chloro-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-4-amine
CID 80523929
4-[(4-tert-butylphenyl)methylamino]-2-chlorophenol
CID 107678593
[3-(4-tert-butylphenyl)-4-chlorophenyl]methanamine
CID 39233059
4-tert-butyl-2-(4-tert-butylphenyl)-1-chlorobenzene
CID 176593095
N-[[4-chloro-3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-naphthalen-1-ylethanamine
CID 22391172
2-chloro-1-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzene
CID 118999105

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-4-chloro-3-[4-(trifluoromethoxy)phenyl]aniline?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-4-chloro-3-[4-(trifluoromethoxy)phenyl]aniline (CID 59820837) is N-[(4-tert-butylphenyl)methyl]-4-chloro-3-[4-(trifluoromethoxy)phenyl]aniline.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-4-chloro-3-[4-(trifluoromethoxy)phenyl]aniline?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-4-chloro-3-[4-(trifluoromethoxy)phenyl]aniline is CC(C)(C)c1ccc(CNc2ccc(Cl)c(-c3ccc(OC(F)(F)F)cc3)c2)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-4-chloro-3-[4-(trifluoromethoxy)phenyl]aniline?
The InChIKey is LIDZQKKYCQOESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3NO/c1-23(2,3)18-8-4-16(5-9-18)15-29-19-10-13-22(25)21(14-19)17-6-11-20(12-7-17)30-24(26,27)28/h4-14,29H,15H2,1-3H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-4-chloro-3-[4-(trifluoromethoxy)phenyl]aniline?
N-[(4-tert-butylphenyl)methyl]-4-chloro-3-[4-(trifluoromethoxy)phenyl]aniline has a molecular weight of 433.90 g/mol, XLogP of 7.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-4-chloro-3-[4-(trifluoromethoxy)phenyl]aniline is sourced from PubChem (CID 59820837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).