butan-2-imine;4-(cyclopropylmethoxy)-1-fluoro-2-(propoxymethyl)benzene;ethane;methoxyethane

C25H48FNO3 — CID 145351203

IUPACbutan-2-imine;4-(cyclopropylmethoxy)-1-fluoro-2-(propoxymethyl)benzene;ethane;methoxyethane
SMILESCC.CC.CCCOCc1cc(OCC2CC2)ccc1F.CCOC.[H]/N=C(\C)CC
InChIInChI=1S/C14H19FO2.C4H9N.C3H8O.2C2H6/c1-2-7-16-10-12-8-13(5-6-14(12)15)17-9-11-3-4-11;1-3-4(2)5;1-3-4-2;2*1-2/h5-6,8,11H,2-4,7,9-10H2,1H3;5H,3H2,1-2H3;3H2,1-2H3;2*1-2H3/b;5-4+;;;
InChIKeyQVDDQGMLCHOBEO-DBONNTBUSA-N
MW429.66 g/mol
LogP7.68
Rot. Bonds9

About butan-2-imine;4-(cyclopropylmethoxy)-1-fluoro-2-(propoxymethyl)benzene;ethane;methoxyethane

butan-2-imine;4-(cyclopropylmethoxy)-1-fluoro-2-(propoxymethyl)benzene;ethane;methoxyethane (PubChem CID 145351203) has the molecular formula C25H48FNO3 and a molecular weight of 429.66 g/mol. Its IUPAC name is butan-2-imine;4-(cyclopropylmethoxy)-1-fluoro-2-(propoxymethyl)benzene;ethane;methoxyethane.

Molecular Properties

Compound Namebutan-2-imine;4-(cyclopropylmethoxy)-1-fluoro-2-(propoxymethyl)benzene;ethane;methoxyethane
PubChem CID145351203
Molecular FormulaC25H48FNO3
Molecular Weight429.66 g/mol
Exact Mass429.36
IUPAC Namebutan-2-imine;4-(cyclopropylmethoxy)-1-fluoro-2-(propoxymethyl)benzene;ethane;methoxyethane
SMILESCC.CC.CCCOCc1cc(OCC2CC2)ccc1F.CCOC.[H]/N=C(\C)CC
InChIInChI=1S/C14H19FO2.C4H9N.C3H8O.2C2H6/c1-2-7-16-10-12-8-13(5-6-14(12)15)17-9-11-3-4-11;1-3-4(2)5;1-3-4-2;2*1-2/h5-6,8,11H,2-4,7,9-10H2,1H3;5H,3H2,1-2H3;3H2,1-2H3;2*1-2H3/b;5-4+;;;
InChIKeyQVDDQGMLCHOBEO-DBONNTBUSA-N
XLogP7.68
TPSA51.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.66
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butan-2-imine;4-(cyclopropylmethoxy)-1-fluoro-2-(propoxymethyl)benzene;ethane;methoxyethane;methoxymethane
CID 145351179
2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;methoxyethane
CID 145351132
4-(cyclopropylmethoxy)-1-fluoro-2-propylbenzene;propane
CID 142580919
2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;2-methoxypropane
CID 145351119
[4-[(3,4-difluorophenoxy)methyl]cyclohexyl]methanol
CID 139623977
2-chloro-4-(cyclopropylmethoxy)-1-fluorobenzene
CID 130693986
2-[[5-(cyclopropylmethoxy)-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylpentan-3-imine
CID 145351112
(E)-N-butylsulfanyl-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethanimine
CID 145227538
N-[[3-(butoxymethyl)-4-fluorophenyl]methyl]ethanamine
CID 107457168
4-fluoro-3-(2-propoxyethoxymethyl)benzenecarbothioamide
CID 55232851
[4-(cyclopentylmethoxy)-2-fluorophenyl]boronic acid
CID 65203320
(1R)-1-[3-(cyclohexylmethoxy)phenyl]-5-iminohexan-1-ol
CID 157299159

Frequently Asked Questions

What is the IUPAC name of butan-2-imine;4-(cyclopropylmethoxy)-1-fluoro-2-(propoxymethyl)benzene;ethane;methoxyethane?
The IUPAC name of butan-2-imine;4-(cyclopropylmethoxy)-1-fluoro-2-(propoxymethyl)benzene;ethane;methoxyethane (CID 145351203) is butan-2-imine;4-(cyclopropylmethoxy)-1-fluoro-2-(propoxymethyl)benzene;ethane;methoxyethane.
What is the SMILES notation for butan-2-imine;4-(cyclopropylmethoxy)-1-fluoro-2-(propoxymethyl)benzene;ethane;methoxyethane?
The canonical SMILES for butan-2-imine;4-(cyclopropylmethoxy)-1-fluoro-2-(propoxymethyl)benzene;ethane;methoxyethane is CC.CC.CCCOCc1cc(OCC2CC2)ccc1F.CCOC.[H]/N=C(\C)CC.
What is the InChIKey of butan-2-imine;4-(cyclopropylmethoxy)-1-fluoro-2-(propoxymethyl)benzene;ethane;methoxyethane?
The InChIKey is QVDDQGMLCHOBEO-DBONNTBUSA-N. The full InChI is InChI=1S/C14H19FO2.C4H9N.C3H8O.2C2H6/c1-2-7-16-10-12-8-13(5-6-14(12)15)17-9-11-3-4-11;1-3-4(2)5;1-3-4-2;2*1-2/h5-6,8,11H,2-4,7,9-10H2,1H3;5H,3H2,1-2H3;3H2,1-2H3;2*1-2H3/b;5-4+;;;.
What are the key properties of butan-2-imine;4-(cyclopropylmethoxy)-1-fluoro-2-(propoxymethyl)benzene;ethane;methoxyethane?
butan-2-imine;4-(cyclopropylmethoxy)-1-fluoro-2-(propoxymethyl)benzene;ethane;methoxyethane has a molecular weight of 429.66 g/mol, XLogP of 7.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-imine;4-(cyclopropylmethoxy)-1-fluoro-2-(propoxymethyl)benzene;ethane;methoxyethane is sourced from PubChem (CID 145351203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).