4-fluoro-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-prop-2-ynoxyaniline

C17H16FNO2S — CID 97031637

IUPAC4-fluoro-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-prop-2-ynoxyaniline
SMILESC#CCOc1cc(F)ccc1NCc1ccc([S@](C)=O)cc1
InChIInChI=1S/C17H16FNO2S/c1-3-10-21-17-11-14(18)6-9-16(17)19-12-13-4-7-15(8-5-13)22(2)20/h1,4-9,11,19H,10,12H2,2H3/t22-/m0/s1
InChIKeyPNSWCMMFCRNTHP-QFIPXVFZSA-N
MW317.39 g/mol
LogP3.19
Rot. Bonds6

About 4-fluoro-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-prop-2-ynoxyaniline

4-fluoro-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-prop-2-ynoxyaniline (PubChem CID 97031637) has the molecular formula C17H16FNO2S and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-fluoro-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-prop-2-ynoxyaniline.

Molecular Properties

Compound Name4-fluoro-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-prop-2-ynoxyaniline
PubChem CID97031637
Molecular FormulaC17H16FNO2S
Molecular Weight317.39 g/mol
Exact Mass317.09
IUPAC Name4-fluoro-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-prop-2-ynoxyaniline
SMILESC#CCOc1cc(F)ccc1NCc1ccc([S@](C)=O)cc1
InChIInChI=1S/C17H16FNO2S/c1-3-10-21-17-11-14(18)6-9-16(17)19-12-13-4-7-15(8-5-13)22(2)20/h1,4-9,11,19H,10,12H2,2H3/t22-/m0/s1
InChIKeyPNSWCMMFCRNTHP-QFIPXVFZSA-N
XLogP3.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[(4-methylsulfinylphenyl)methyl]-4-propan-2-yloxyaniline
CID 84595167
2-[2-(dimethylamino)ethoxy]-4-methyl-N-[(4-methylsulfinylphenyl)methyl]aniline
CID 71913381
2-fluoro-5-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline
CID 97249625
3-[2-[(4-methylsulfinylphenyl)methylamino]phenoxy]propanamide
CID 75385127
[4-[[4-fluoro-2-(2,2,2-trifluoroethoxy)anilino]methyl]phenyl]methanol
CID 110006660
ethyl 6-fluoro-4-[(4-methylsulfinylphenyl)methylamino]quinoline-3-carboxylate
CID 133368806
1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(2-hydroxy-2-thiophen-2-ylpropyl)urea
CID 111475239
1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(1-hydroxypentan-3-yl)urea
CID 111475241
N-[(4-cyclopropylphenyl)methyl]-4-fluoro-2-methoxyaniline
CID 79978801
4-fluoro-2-methoxy-N-[(4-trimethylsilylphenyl)methyl]aniline
CID 103437705
1-butyl-3-(4-fluoro-2-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)urea
CID 111475231
1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111573295

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-prop-2-ynoxyaniline?
The IUPAC name of 4-fluoro-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-prop-2-ynoxyaniline (CID 97031637) is 4-fluoro-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-prop-2-ynoxyaniline.
What is the SMILES notation for 4-fluoro-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-prop-2-ynoxyaniline?
The canonical SMILES for 4-fluoro-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-prop-2-ynoxyaniline is C#CCOc1cc(F)ccc1NCc1ccc([S@](C)=O)cc1.
What is the InChIKey of 4-fluoro-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-prop-2-ynoxyaniline?
The InChIKey is PNSWCMMFCRNTHP-QFIPXVFZSA-N. The full InChI is InChI=1S/C17H16FNO2S/c1-3-10-21-17-11-14(18)6-9-16(17)19-12-13-4-7-15(8-5-13)22(2)20/h1,4-9,11,19H,10,12H2,2H3/t22-/m0/s1.
What are the key properties of 4-fluoro-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-prop-2-ynoxyaniline?
4-fluoro-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-prop-2-ynoxyaniline has a molecular weight of 317.39 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-prop-2-ynoxyaniline is sourced from PubChem (CID 97031637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).