3-fluoro-N-[(2-fluoro-6-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline

C19H16F5N3 — CID 71554071

IUPAC3-fluoro-N-[(2-fluoro-6-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline
SMILESCc1cccc(F)c1CNc1ccc(-c2cc(C(F)(F)F)nn2C)c(F)c1
InChIInChI=1S/C19H16F5N3/c1-11-4-3-5-15(20)14(11)10-25-12-6-7-13(16(21)8-12)17-9-18(19(22,23)24)26-27(17)2/h3-9,25H,10H2,1-2H3
InChIKeyNMKAFSSYUYWWKN-UHFFFAOYSA-N
MW381.35 g/mol
LogP5.30
Rot. Bonds4

About 3-fluoro-N-[(2-fluoro-6-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline

3-fluoro-N-[(2-fluoro-6-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline (PubChem CID 71554071) has the molecular formula C19H16F5N3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 3-fluoro-N-[(2-fluoro-6-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline.

Molecular Properties

Compound Name3-fluoro-N-[(2-fluoro-6-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline
PubChem CID71554071
Molecular FormulaC19H16F5N3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name3-fluoro-N-[(2-fluoro-6-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline
SMILESCc1cccc(F)c1CNc1ccc(-c2cc(C(F)(F)F)nn2C)c(F)c1
InChIInChI=1S/C19H16F5N3/c1-11-4-3-5-15(20)14(11)10-25-12-6-7-13(16(21)8-12)17-9-18(19(22,23)24)26-27(17)2/h3-9,25H,10H2,1-2H3
InChIKeyNMKAFSSYUYWWKN-UHFFFAOYSA-N
XLogP5.30
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.35
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(2-fluoro-6-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline?
The IUPAC name of 3-fluoro-N-[(2-fluoro-6-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline (CID 71554071) is 3-fluoro-N-[(2-fluoro-6-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline.
What is the SMILES notation for 3-fluoro-N-[(2-fluoro-6-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline?
The canonical SMILES for 3-fluoro-N-[(2-fluoro-6-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline is Cc1cccc(F)c1CNc1ccc(-c2cc(C(F)(F)F)nn2C)c(F)c1.
What is the InChIKey of 3-fluoro-N-[(2-fluoro-6-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline?
The InChIKey is NMKAFSSYUYWWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5N3/c1-11-4-3-5-15(20)14(11)10-25-12-6-7-13(16(21)8-12)17-9-18(19(22,23)24)26-27(17)2/h3-9,25H,10H2,1-2H3.
What are the key properties of 3-fluoro-N-[(2-fluoro-6-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline?
3-fluoro-N-[(2-fluoro-6-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline has a molecular weight of 381.35 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(2-fluoro-6-methylphenyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline is sourced from PubChem (CID 71554071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).