N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-1-(4-methylsulfinylphenyl)methanamine

C18H22FNO2S — CID 71858013

IUPACN-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-1-(4-methylsulfinylphenyl)methanamine
SMILESCC(C)Oc1ccc(CNCc2ccc(S(C)=O)cc2)cc1F
InChIInChI=1S/C18H22FNO2S/c1-13(2)22-18-9-6-15(10-17(18)19)12-20-11-14-4-7-16(8-5-14)23(3)21/h4-10,13,20H,11-12H2,1-3H3
InChIKeyPRASBXQFKAHTCV-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.64
Rot. Bonds7

About N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-1-(4-methylsulfinylphenyl)methanamine

N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-1-(4-methylsulfinylphenyl)methanamine (PubChem CID 71858013) has the molecular formula C18H22FNO2S and a molecular weight of 335.44 g/mol. Its IUPAC name is N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-1-(4-methylsulfinylphenyl)methanamine.

Molecular Properties

Compound NameN-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-1-(4-methylsulfinylphenyl)methanamine
PubChem CID71858013
Molecular FormulaC18H22FNO2S
Molecular Weight335.44 g/mol
Exact Mass335.14
IUPAC NameN-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-1-(4-methylsulfinylphenyl)methanamine
SMILESCC(C)Oc1ccc(CNCc2ccc(S(C)=O)cc2)cc1F
InChIInChI=1S/C18H22FNO2S/c1-13(2)22-18-9-6-15(10-17(18)19)12-20-11-14-4-7-16(8-5-14)23(3)21/h4-10,13,20H,11-12H2,1-3H3
InChIKeyPRASBXQFKAHTCV-UHFFFAOYSA-N
XLogP3.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-fluoro-4-propan-2-yloxyphenyl)methylamino]acetic acid
CID 98784176
2-fluoro-N-[(4-methylsulfinylphenyl)methyl]-4-propan-2-yloxyaniline
CID 84595167
N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-3-methylbutanamide
CID 110782111
(3-fluoro-4-propan-2-yloxyphenyl)methanol
CID 28945931
1-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]methanamine
CID 30611503
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632650
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632567
N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-3,4-dimethoxybenzamide
CID 110782122
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1-phenylmethanamine
CID 28611814
N-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]acetamide
CID 110788935
N-[(3-fluoro-4-pentan-2-yloxyphenyl)methyl]propan-1-amine
CID 114013330
N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-2-(5-methylthiophen-2-yl)acetamide
CID 71932817

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-1-(4-methylsulfinylphenyl)methanamine?
The IUPAC name of N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-1-(4-methylsulfinylphenyl)methanamine (CID 71858013) is N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-1-(4-methylsulfinylphenyl)methanamine.
What is the SMILES notation for N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-1-(4-methylsulfinylphenyl)methanamine?
The canonical SMILES for N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-1-(4-methylsulfinylphenyl)methanamine is CC(C)Oc1ccc(CNCc2ccc(S(C)=O)cc2)cc1F.
What is the InChIKey of N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-1-(4-methylsulfinylphenyl)methanamine?
The InChIKey is PRASBXQFKAHTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO2S/c1-13(2)22-18-9-6-15(10-17(18)19)12-20-11-14-4-7-16(8-5-14)23(3)21/h4-10,13,20H,11-12H2,1-3H3.
What are the key properties of N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-1-(4-methylsulfinylphenyl)methanamine?
N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-1-(4-methylsulfinylphenyl)methanamine has a molecular weight of 335.44 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-1-(4-methylsulfinylphenyl)methanamine is sourced from PubChem (CID 71858013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).