4-fluoro-3-methoxy-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline

C14H21FN2O3S — CID 114839567

IUPAC4-fluoro-3-methoxy-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
SMILESCOc1cc(NCC2CCCN(S(C)(=O)=O)C2)ccc1F
InChIInChI=1S/C14H21FN2O3S/c1-20-14-8-12(5-6-13(14)15)16-9-11-4-3-7-17(10-11)21(2,18)19/h5-6,8,11,16H,3-4,7,9-10H2,1-2H3
InChIKeyAKJAYBVOOBWOHC-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.92
Rot. Bonds5

About 4-fluoro-3-methoxy-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline

4-fluoro-3-methoxy-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline (PubChem CID 114839567) has the molecular formula C14H21FN2O3S and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-fluoro-3-methoxy-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-fluoro-3-methoxy-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
PubChem CID114839567
Molecular FormulaC14H21FN2O3S
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Name4-fluoro-3-methoxy-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
SMILESCOc1cc(NCC2CCCN(S(C)(=O)=O)C2)ccc1F
InChIInChI=1S/C14H21FN2O3S/c1-20-14-8-12(5-6-13(14)15)16-9-11-4-3-7-17(10-11)21(2,18)19/h5-6,8,11,16H,3-4,7,9-10H2,1-2H3
InChIKeyAKJAYBVOOBWOHC-UHFFFAOYSA-N
XLogP1.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79610681
3-bromo-4-fluoro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 104777744
4-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79605512
3-(methoxymethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79610673
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-4-propylaniline
CID 79613286
3-(chloromethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79622479
4-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79619930
3-fluoro-2-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79612603
3-bromo-5-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 107583152
N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79604875
3-chloro-4-methoxy-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 55100033
3-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzonitrile
CID 103793518

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methoxy-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
The IUPAC name of 4-fluoro-3-methoxy-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline (CID 114839567) is 4-fluoro-3-methoxy-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline.
What is the SMILES notation for 4-fluoro-3-methoxy-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
The canonical SMILES for 4-fluoro-3-methoxy-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline is COc1cc(NCC2CCCN(S(C)(=O)=O)C2)ccc1F.
What is the InChIKey of 4-fluoro-3-methoxy-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
The InChIKey is AKJAYBVOOBWOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3S/c1-20-14-8-12(5-6-13(14)15)16-9-11-4-3-7-17(10-11)21(2,18)19/h5-6,8,11,16H,3-4,7,9-10H2,1-2H3.
What are the key properties of 4-fluoro-3-methoxy-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
4-fluoro-3-methoxy-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline has a molecular weight of 316.40 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methoxy-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline is sourced from PubChem (CID 114839567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).