2-[[5-(cyclopropylmethoxy)-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylpentan-3-imine

C18H26FNO3S — CID 145351112

IUPAC2-[[5-(cyclopropylmethoxy)-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylpentan-3-imine
SMILES[H]/N=C(\CC)C(C)(C)S(=O)(=O)Cc1cc(OCC2CC2)ccc1CF
InChIInChI=1S/C18H26FNO3S/c1-4-17(20)18(2,3)24(21,22)12-15-9-16(8-7-14(15)10-19)23-11-13-5-6-13/h7-9,13,20H,4-6,10-12H2,1-3H3/b20-17+
InChIKeyLEAJZWTZJJQGIW-LVZFUZTISA-N
MW355.48 g/mol
LogP4.07
Rot. Bonds9

About 2-[[5-(cyclopropylmethoxy)-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylpentan-3-imine

2-[[5-(cyclopropylmethoxy)-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylpentan-3-imine (PubChem CID 145351112) has the molecular formula C18H26FNO3S and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-[[5-(cyclopropylmethoxy)-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylpentan-3-imine.

Molecular Properties

Compound Name2-[[5-(cyclopropylmethoxy)-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylpentan-3-imine
PubChem CID145351112
Molecular FormulaC18H26FNO3S
Molecular Weight355.48 g/mol
Exact Mass355.16
IUPAC Name2-[[5-(cyclopropylmethoxy)-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylpentan-3-imine
SMILES[H]/N=C(\CC)C(C)(C)S(=O)(=O)Cc1cc(OCC2CC2)ccc1CF
InChIInChI=1S/C18H26FNO3S/c1-4-17(20)18(2,3)24(21,22)12-15-9-16(8-7-14(15)10-19)23-11-13-5-6-13/h7-9,13,20H,4-6,10-12H2,1-3H3/b20-17+
InChIKeyLEAJZWTZJJQGIW-LVZFUZTISA-N
XLogP4.07
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;methoxyethane
CID 145351132
2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;2-methoxypropane
CID 145351119
(E,2E)-4-[4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]phenoxy]-2-prop-2-enylidenehept-3-enenitrile
CID 166655477
butan-2-imine;4-(cyclopropylmethoxy)-1-fluoro-2-(propoxymethyl)benzene;ethane;methoxyethane
CID 145351203
4-(cyclopropylmethoxy)-1-fluoro-2-propylbenzene;propane
CID 142580919
butan-2-imine;4-(cyclopropylmethoxy)-1-fluoro-2-(propoxymethyl)benzene;ethane;methoxyethane;methoxymethane
CID 145351179
N-[4-fluoro-3-[(3-imino-2-methylhexan-2-yl)sulfonylmethyl]phenyl]-5-methoxypyridine-2-carboxamide
CID 144651879
[4-(cyclopropylmethoxy)phenyl] acetate
CID 91264469
1-(7-tert-butylsulfonylheptyl)-3-(cyclopropylmethoxy)benzene
CID 159769567
1-[[3-(cyclohexylmethoxy)phenyl]sulfonimidoyl]-2-methylpropan-2-amine
CID 166538029
1-(bromomethyl)-4-(cyclopropylmethoxy)-2-methylbenzene
CID 68763979
2-tert-butyl-5-(cyclopropylmethoxy)-N-methyl-N-methylsulfanylaniline
CID 170278228

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(cyclopropylmethoxy)-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylpentan-3-imine?
The IUPAC name of 2-[[5-(cyclopropylmethoxy)-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylpentan-3-imine (CID 145351112) is 2-[[5-(cyclopropylmethoxy)-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylpentan-3-imine.
What is the SMILES notation for 2-[[5-(cyclopropylmethoxy)-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylpentan-3-imine?
The canonical SMILES for 2-[[5-(cyclopropylmethoxy)-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylpentan-3-imine is [H]/N=C(\CC)C(C)(C)S(=O)(=O)Cc1cc(OCC2CC2)ccc1CF.
What is the InChIKey of 2-[[5-(cyclopropylmethoxy)-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylpentan-3-imine?
The InChIKey is LEAJZWTZJJQGIW-LVZFUZTISA-N. The full InChI is InChI=1S/C18H26FNO3S/c1-4-17(20)18(2,3)24(21,22)12-15-9-16(8-7-14(15)10-19)23-11-13-5-6-13/h7-9,13,20H,4-6,10-12H2,1-3H3/b20-17+.
What are the key properties of 2-[[5-(cyclopropylmethoxy)-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylpentan-3-imine?
2-[[5-(cyclopropylmethoxy)-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylpentan-3-imine has a molecular weight of 355.48 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(cyclopropylmethoxy)-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylpentan-3-imine is sourced from PubChem (CID 145351112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).