2-amino-N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]cycloheptene-1-carboximidamide;2,4-difluoro-6-propylaniline

C26H33F5N4 — CID 142126286

IUPAC2-amino-N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]cycloheptene-1-carboximidamide;2,4-difluoro-6-propylaniline
SMILESC/N=C(\NCc1ccccc1C(F)(F)F)C1=C(N)CCCCC1.CCCc1cc(F)cc(F)c1N
InChIInChI=1S/C17H22F3N3.C9H11F2N/c1-22-16(13-8-3-2-4-10-15(13)21)23-11-12-7-5-6-9-14(12)17(18,19)20;1-2-3-6-4-7(10)5-8(11)9(6)12/h5-7,9H,2-4,8,10-11,21H2,1H3,(H,22,23);4-5H,2-3,12H2,1H3
InChIKeyRYYTUFCPPQUMJN-UHFFFAOYSA-N
MW496.57 g/mol
LogP6.50
Rot. Bonds5

About 2-amino-N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]cycloheptene-1-carboximidamide;2,4-difluoro-6-propylaniline

2-amino-N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]cycloheptene-1-carboximidamide;2,4-difluoro-6-propylaniline (PubChem CID 142126286) has the molecular formula C26H33F5N4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 2-amino-N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]cycloheptene-1-carboximidamide;2,4-difluoro-6-propylaniline.

Molecular Properties

Compound Name2-amino-N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]cycloheptene-1-carboximidamide;2,4-difluoro-6-propylaniline
PubChem CID142126286
Molecular FormulaC26H33F5N4
Molecular Weight496.57 g/mol
Exact Mass496.26
IUPAC Name2-amino-N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]cycloheptene-1-carboximidamide;2,4-difluoro-6-propylaniline
SMILESC/N=C(\NCc1ccccc1C(F)(F)F)C1=C(N)CCCCC1.CCCc1cc(F)cc(F)c1N
InChIInChI=1S/C17H22F3N3.C9H11F2N/c1-22-16(13-8-3-2-4-10-15(13)21)23-11-12-7-5-6-9-14(12)17(18,19)20;1-2-3-6-4-7(10)5-8(11)9(6)12/h5-7,9H,2-4,8,10-11,21H2,1H3,(H,22,23);4-5H,2-3,12H2,1H3
InChIKeyRYYTUFCPPQUMJN-UHFFFAOYSA-N
XLogP6.50
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[(2-hydroxyphenyl)methyl]-N'-methylbenzenecarboximidamide;2,4-difluoro-6-propylaniline;ethane
CID 142126217
(Z)-3-amino-N-[(2-chlorophenyl)methyl]-2-ethyl-N'-methyloct-2-enimidamide;2,4-difluoro-6-propylaniline;ethane
CID 142127574
2-amino-N-[1-[3-fluoro-2-(propylamino)phenyl]ethyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]cyclopentene-1-carboximidamide
CID 142127464
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CID 81169624
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-piperidin-1-ylphenyl)urea
CID 55696395
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CID 55129029
2-amino-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pentanamide
CID 62880973
2-amino-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 62879781
[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl] 4-ethylbenzoate
CID 71820618
2-ethyl-2-[[2-(trifluoromethyl)phenyl]methylamino]propane-1,3-diol
CID 103933703
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CID 76975567
N-ethyl-2-[[2-(trifluoromethyl)phenyl]methylamino]acetamide
CID 43398909

Frequently Asked Questions

What is the IUPAC name of 2-amino-N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]cycloheptene-1-carboximidamide;2,4-difluoro-6-propylaniline?
The IUPAC name of 2-amino-N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]cycloheptene-1-carboximidamide;2,4-difluoro-6-propylaniline (CID 142126286) is 2-amino-N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]cycloheptene-1-carboximidamide;2,4-difluoro-6-propylaniline.
What is the SMILES notation for 2-amino-N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]cycloheptene-1-carboximidamide;2,4-difluoro-6-propylaniline?
The canonical SMILES for 2-amino-N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]cycloheptene-1-carboximidamide;2,4-difluoro-6-propylaniline is C/N=C(\NCc1ccccc1C(F)(F)F)C1=C(N)CCCCC1.CCCc1cc(F)cc(F)c1N.
What is the InChIKey of 2-amino-N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]cycloheptene-1-carboximidamide;2,4-difluoro-6-propylaniline?
The InChIKey is RYYTUFCPPQUMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3.C9H11F2N/c1-22-16(13-8-3-2-4-10-15(13)21)23-11-12-7-5-6-9-14(12)17(18,19)20;1-2-3-6-4-7(10)5-8(11)9(6)12/h5-7,9H,2-4,8,10-11,21H2,1H3,(H,22,23);4-5H,2-3,12H2,1H3.
What are the key properties of 2-amino-N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]cycloheptene-1-carboximidamide;2,4-difluoro-6-propylaniline?
2-amino-N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]cycloheptene-1-carboximidamide;2,4-difluoro-6-propylaniline has a molecular weight of 496.57 g/mol, XLogP of 6.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N'-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]cycloheptene-1-carboximidamide;2,4-difluoro-6-propylaniline is sourced from PubChem (CID 142126286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).