N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-2,4-bis(trifluoromethyl)aniline

C18H12BrF6N3 — CID 10457137

IUPACN-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-2,4-bis(trifluoromethyl)aniline
SMILESCn1ncc(Br)c1-c1cccc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)c1
InChIInChI=1S/C18H12BrF6N3/c1-28-16(14(19)9-26-28)10-3-2-4-12(7-10)27-15-6-5-11(17(20,21)22)8-13(15)18(23,24)25/h2-9,27H,1H3
InChIKeyGNRFKJIUIQBGQD-UHFFFAOYSA-N
MW464.21 g/mol
LogP6.63
Rot. Bonds3

About N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-2,4-bis(trifluoromethyl)aniline

N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-2,4-bis(trifluoromethyl)aniline (PubChem CID 10457137) has the molecular formula C18H12BrF6N3 and a molecular weight of 464.21 g/mol. Its IUPAC name is N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-2,4-bis(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-2,4-bis(trifluoromethyl)aniline
PubChem CID10457137
Molecular FormulaC18H12BrF6N3
Molecular Weight464.21 g/mol
Exact Mass463.01
IUPAC NameN-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-2,4-bis(trifluoromethyl)aniline
SMILESCn1ncc(Br)c1-c1cccc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)c1
InChIInChI=1S/C18H12BrF6N3/c1-28-16(14(19)9-26-28)10-3-2-4-12(7-10)27-15-6-5-11(17(20,21)22)8-13(15)18(23,24)25/h2-9,27H,1H3
InChIKeyGNRFKJIUIQBGQD-UHFFFAOYSA-N
XLogP6.63
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.21
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-2,4-bis(trifluoromethyl)aniline?
The IUPAC name of N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-2,4-bis(trifluoromethyl)aniline (CID 10457137) is N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-2,4-bis(trifluoromethyl)aniline.
What is the SMILES notation for N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-2,4-bis(trifluoromethyl)aniline?
The canonical SMILES for N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-2,4-bis(trifluoromethyl)aniline is Cn1ncc(Br)c1-c1cccc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)c1.
What is the InChIKey of N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-2,4-bis(trifluoromethyl)aniline?
The InChIKey is GNRFKJIUIQBGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF6N3/c1-28-16(14(19)9-26-28)10-3-2-4-12(7-10)27-15-6-5-11(17(20,21)22)8-13(15)18(23,24)25/h2-9,27H,1H3.
What are the key properties of N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-2,4-bis(trifluoromethyl)aniline?
N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-2,4-bis(trifluoromethyl)aniline has a molecular weight of 464.21 g/mol, XLogP of 6.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-2,4-bis(trifluoromethyl)aniline is sourced from PubChem (CID 10457137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).