3-fluoro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)aniline

C16H15FN4 — CID 60933338

IUPAC3-fluoro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)aniline
SMILESFc1cc(NCCc2ccccc2)ccc1-n1cncn1
InChIInChI=1S/C16H15FN4/c17-15-10-14(6-7-16(15)21-12-18-11-20-21)19-9-8-13-4-2-1-3-5-13/h1-7,10-12,19H,8-9H2
InChIKeyNCICKYVQVPETGE-UHFFFAOYSA-N
MW282.32 g/mol
LogP3.06
Rot. Bonds5

About 3-fluoro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)aniline

3-fluoro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 60933338) has the molecular formula C16H15FN4 and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-fluoro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name3-fluoro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)aniline
PubChem CID60933338
Molecular FormulaC16H15FN4
Molecular Weight282.32 g/mol
Exact Mass282.13
IUPAC Name3-fluoro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)aniline
SMILESFc1cc(NCCc2ccccc2)ccc1-n1cncn1
InChIInChI=1S/C16H15FN4/c17-15-10-14(6-7-16(15)21-12-18-11-20-21)19-9-8-13-4-2-1-3-5-13/h1-7,10-12,19H,8-9H2
InChIKeyNCICKYVQVPETGE-UHFFFAOYSA-N
XLogP3.06
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-N-octyl-4-(1,2,4-triazol-1-yl)aniline
CID 63451897
N-[(2-chlorophenyl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
CID 60934433
3-fluoro-N-(1H-pyrrol-2-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline
CID 55060265
N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)aniline
CID 60945273
2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 60809987
3-fluoro-N-[(3-methyloxetan-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 107235399
3-fluoro-N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 60933579
N-(1,1-difluoropropan-2-yl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
CID 102869216
N-benzyl-5-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 43231355
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
CID 102834651
N-[(2-fluorophenyl)methyl]-1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methanamine
CID 47019358
2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 114328059

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 3-fluoro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)aniline (CID 60933338) is 3-fluoro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 3-fluoro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 3-fluoro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)aniline is Fc1cc(NCCc2ccccc2)ccc1-n1cncn1.
What is the InChIKey of 3-fluoro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is NCICKYVQVPETGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4/c17-15-10-14(6-7-16(15)21-12-18-11-20-21)19-9-8-13-4-2-1-3-5-13/h1-7,10-12,19H,8-9H2.
What are the key properties of 3-fluoro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)aniline?
3-fluoro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 282.32 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 60933338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).