N-[3-chloro-5-(trifluoromethyl)phenyl]-2,4,6-trimethylaniline

C16H15ClF3N — CID 127043193

IUPACN-[3-chloro-5-(trifluoromethyl)phenyl]-2,4,6-trimethylaniline
SMILESCc1cc(C)c(Nc2cc(Cl)cc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C16H15ClF3N/c1-9-4-10(2)15(11(3)5-9)21-14-7-12(16(18,19)20)6-13(17)8-14/h4-8,21H,1-3H3
InChIKeyHZQKLNQYONPNKI-UHFFFAOYSA-N
MW313.75 g/mol
LogP6.03
Rot. Bonds2

About N-[3-chloro-5-(trifluoromethyl)phenyl]-2,4,6-trimethylaniline

N-[3-chloro-5-(trifluoromethyl)phenyl]-2,4,6-trimethylaniline (PubChem CID 127043193) has the molecular formula C16H15ClF3N and a molecular weight of 313.75 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)phenyl]-2,4,6-trimethylaniline.

Molecular Properties

Compound NameN-[3-chloro-5-(trifluoromethyl)phenyl]-2,4,6-trimethylaniline
PubChem CID127043193
Molecular FormulaC16H15ClF3N
Molecular Weight313.75 g/mol
Exact Mass313.08
IUPAC NameN-[3-chloro-5-(trifluoromethyl)phenyl]-2,4,6-trimethylaniline
SMILESCc1cc(C)c(Nc2cc(Cl)cc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C16H15ClF3N/c1-9-4-10(2)15(11(3)5-9)21-14-7-12(16(18,19)20)6-13(17)8-14/h4-8,21H,1-3H3
InChIKeyHZQKLNQYONPNKI-UHFFFAOYSA-N
XLogP6.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.75
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(trifluoromethyl)phenyl]-2,4,6-trimethylaniline?
The IUPAC name of N-[3-chloro-5-(trifluoromethyl)phenyl]-2,4,6-trimethylaniline (CID 127043193) is N-[3-chloro-5-(trifluoromethyl)phenyl]-2,4,6-trimethylaniline.
What is the SMILES notation for N-[3-chloro-5-(trifluoromethyl)phenyl]-2,4,6-trimethylaniline?
The canonical SMILES for N-[3-chloro-5-(trifluoromethyl)phenyl]-2,4,6-trimethylaniline is Cc1cc(C)c(Nc2cc(Cl)cc(C(F)(F)F)c2)c(C)c1.
What is the InChIKey of N-[3-chloro-5-(trifluoromethyl)phenyl]-2,4,6-trimethylaniline?
The InChIKey is HZQKLNQYONPNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N/c1-9-4-10(2)15(11(3)5-9)21-14-7-12(16(18,19)20)6-13(17)8-14/h4-8,21H,1-3H3.
What are the key properties of N-[3-chloro-5-(trifluoromethyl)phenyl]-2,4,6-trimethylaniline?
N-[3-chloro-5-(trifluoromethyl)phenyl]-2,4,6-trimethylaniline has a molecular weight of 313.75 g/mol, XLogP of 6.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(trifluoromethyl)phenyl]-2,4,6-trimethylaniline is sourced from PubChem (CID 127043193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).