methyl (E)-N-[(Z)-1-[(5-fluoro-3-methyl-5-phosphanyl-2-propylheptyl)amino]-2-methylbut-1-enyl]-2-(trifluoromethyl)but-2-enimidate

C22H39F4N2OP — CID 174004265

IUPACmethyl (E)-N-[(Z)-1-[(5-fluoro-3-methyl-5-phosphanyl-2-propylheptyl)amino]-2-methylbut-1-enyl]-2-(trifluoromethyl)but-2-enimidate
SMILESC/C=C(\C(=N/C(NCC(CCC)C(C)CC(F)(P)CC)=C(/C)CC)OC)C(F)(F)F
InChIInChI=1S/C22H39F4N2OP/c1-8-12-17(16(6)13-21(23,30)11-4)14-27-19(15(5)9-2)28-20(29-7)18(10-3)22(24,25)26/h10,16-17,27H,8-9,11-14,30H2,1-7H3/b18-10+,19-15-,28-20?
InChIKeyNRMBXPBHJRTFGM-APHJJKBISA-N
MW454.53 g/mol
LogP7.16
Rot. Bonds12

About methyl (E)-N-[(Z)-1-[(5-fluoro-3-methyl-5-phosphanyl-2-propylheptyl)amino]-2-methylbut-1-enyl]-2-(trifluoromethyl)but-2-enimidate

methyl (E)-N-[(Z)-1-[(5-fluoro-3-methyl-5-phosphanyl-2-propylheptyl)amino]-2-methylbut-1-enyl]-2-(trifluoromethyl)but-2-enimidate (PubChem CID 174004265) has the molecular formula C22H39F4N2OP and a molecular weight of 454.53 g/mol. Its IUPAC name is methyl (E)-N-[(Z)-1-[(5-fluoro-3-methyl-5-phosphanyl-2-propylheptyl)amino]-2-methylbut-1-enyl]-2-(trifluoromethyl)but-2-enimidate.

Molecular Properties

Compound Namemethyl (E)-N-[(Z)-1-[(5-fluoro-3-methyl-5-phosphanyl-2-propylheptyl)amino]-2-methylbut-1-enyl]-2-(trifluoromethyl)but-2-enimidate
PubChem CID174004265
Molecular FormulaC22H39F4N2OP
Molecular Weight454.53 g/mol
Exact Mass454.27
IUPAC Namemethyl (E)-N-[(Z)-1-[(5-fluoro-3-methyl-5-phosphanyl-2-propylheptyl)amino]-2-methylbut-1-enyl]-2-(trifluoromethyl)but-2-enimidate
SMILESC/C=C(\C(=N/C(NCC(CCC)C(C)CC(F)(P)CC)=C(/C)CC)OC)C(F)(F)F
InChIInChI=1S/C22H39F4N2OP/c1-8-12-17(16(6)13-21(23,30)11-4)14-27-19(15(5)9-2)28-20(29-7)18(10-3)22(24,25)26/h10,16-17,27H,8-9,11-14,30H2,1-7H3/b18-10+,19-15-,28-20?
InChIKeyNRMBXPBHJRTFGM-APHJJKBISA-N
XLogP7.16
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[1-[[(E)-2-chlorobut-2-enylidene]amino]-2-methylprop-1-enyl]-2-ethyl-5,5-difluoro-3-methylheptan-1-amine
CID 174004306
N-(5,5-difluoro-3-methyl-2-propylheptyl)-6-(trifluoromethyl)pyridazin-3-amine
CID 167042611
N-tert-butyl-3-methyl-2-propylhexan-1-amine
CID 107897126
3-ethyl-1,1,1-trifluoro-4-methylhexane
CID 147184105
2-methoxy-3,4-dimethylhex-3-ene
CID 123765053
acetaldehyde;ethane;N-ethyl-3-methyl-4-propylheptan-1-amine;2-methoxy-2-methylpropane
CID 155571511
4,5-diethyloctane
CID 519254
methyl N-(3-methylpent-2-en-2-yl)ethanimidate
CID 123214364
(6S)-3-ethyl-6-fluoro-4,6-dimethylnonane
CID 170941312
ethane;3-methyl-N-propan-2-yl-2-propylpentan-1-amine
CID 143592734
(2E,4Z)-2,4-difluoro-5-methylhepta-2,4-diene
CID 144768900
N-tert-butyl-2-ethyl-3-methylhexan-1-amine
CID 107897145

Frequently Asked Questions

What is the IUPAC name of methyl (E)-N-[(Z)-1-[(5-fluoro-3-methyl-5-phosphanyl-2-propylheptyl)amino]-2-methylbut-1-enyl]-2-(trifluoromethyl)but-2-enimidate?
The IUPAC name of methyl (E)-N-[(Z)-1-[(5-fluoro-3-methyl-5-phosphanyl-2-propylheptyl)amino]-2-methylbut-1-enyl]-2-(trifluoromethyl)but-2-enimidate (CID 174004265) is methyl (E)-N-[(Z)-1-[(5-fluoro-3-methyl-5-phosphanyl-2-propylheptyl)amino]-2-methylbut-1-enyl]-2-(trifluoromethyl)but-2-enimidate.
What is the SMILES notation for methyl (E)-N-[(Z)-1-[(5-fluoro-3-methyl-5-phosphanyl-2-propylheptyl)amino]-2-methylbut-1-enyl]-2-(trifluoromethyl)but-2-enimidate?
The canonical SMILES for methyl (E)-N-[(Z)-1-[(5-fluoro-3-methyl-5-phosphanyl-2-propylheptyl)amino]-2-methylbut-1-enyl]-2-(trifluoromethyl)but-2-enimidate is C/C=C(\C(=N/C(NCC(CCC)C(C)CC(F)(P)CC)=C(/C)CC)OC)C(F)(F)F.
What is the InChIKey of methyl (E)-N-[(Z)-1-[(5-fluoro-3-methyl-5-phosphanyl-2-propylheptyl)amino]-2-methylbut-1-enyl]-2-(trifluoromethyl)but-2-enimidate?
The InChIKey is NRMBXPBHJRTFGM-APHJJKBISA-N. The full InChI is InChI=1S/C22H39F4N2OP/c1-8-12-17(16(6)13-21(23,30)11-4)14-27-19(15(5)9-2)28-20(29-7)18(10-3)22(24,25)26/h10,16-17,27H,8-9,11-14,30H2,1-7H3/b18-10+,19-15-,28-20?.
What are the key properties of methyl (E)-N-[(Z)-1-[(5-fluoro-3-methyl-5-phosphanyl-2-propylheptyl)amino]-2-methylbut-1-enyl]-2-(trifluoromethyl)but-2-enimidate?
methyl (E)-N-[(Z)-1-[(5-fluoro-3-methyl-5-phosphanyl-2-propylheptyl)amino]-2-methylbut-1-enyl]-2-(trifluoromethyl)but-2-enimidate has a molecular weight of 454.53 g/mol, XLogP of 7.16, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-N-[(Z)-1-[(5-fluoro-3-methyl-5-phosphanyl-2-propylheptyl)amino]-2-methylbut-1-enyl]-2-(trifluoromethyl)but-2-enimidate is sourced from PubChem (CID 174004265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).