N-[2-[(1R)-1-iodopropyl]-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propan-2-imine

C14H19F3IN — CID 155258822

IUPACN-[2-[(1R)-1-iodopropyl]-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propan-2-imine
SMILESCC[C@@H](I)C1=C(N=C(C)C)C=C(C(F)(F)F)CC1C
InChIInChI=1S/C14H19F3IN/c1-5-11(18)13-9(4)6-10(14(15,16)17)7-12(13)19-8(2)3/h7,9,11H,5-6H2,1-4H3/t9?,11-/m1/s1
InChIKeyXKHZYFDLHRYEBO-HCCKASOXSA-N
MW385.21 g/mol
LogP5.46
Rot. Bonds3

About N-[2-[(1R)-1-iodopropyl]-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propan-2-imine

N-[2-[(1R)-1-iodopropyl]-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propan-2-imine (PubChem CID 155258822) has the molecular formula C14H19F3IN and a molecular weight of 385.21 g/mol. Its IUPAC name is N-[2-[(1R)-1-iodopropyl]-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propan-2-imine.

Molecular Properties

Compound NameN-[2-[(1R)-1-iodopropyl]-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propan-2-imine
PubChem CID155258822
Molecular FormulaC14H19F3IN
Molecular Weight385.21 g/mol
Exact Mass385.05
IUPAC NameN-[2-[(1R)-1-iodopropyl]-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propan-2-imine
SMILESCC[C@@H](I)C1=C(N=C(C)C)C=C(C(F)(F)F)CC1C
InChIInChI=1S/C14H19F3IN/c1-5-11(18)13-9(4)6-10(14(15,16)17)7-12(13)19-8(2)3/h7,9,11H,5-6H2,1-4H3/t9?,11-/m1/s1
InChIKeyXKHZYFDLHRYEBO-HCCKASOXSA-N
XLogP5.46
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.21
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R)-1-iodopropyl]-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propan-2-imine?
The IUPAC name of N-[2-[(1R)-1-iodopropyl]-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propan-2-imine (CID 155258822) is N-[2-[(1R)-1-iodopropyl]-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propan-2-imine.
What is the SMILES notation for N-[2-[(1R)-1-iodopropyl]-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propan-2-imine?
The canonical SMILES for N-[2-[(1R)-1-iodopropyl]-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propan-2-imine is CC[C@@H](I)C1=C(N=C(C)C)C=C(C(F)(F)F)CC1C.
What is the InChIKey of N-[2-[(1R)-1-iodopropyl]-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propan-2-imine?
The InChIKey is XKHZYFDLHRYEBO-HCCKASOXSA-N. The full InChI is InChI=1S/C14H19F3IN/c1-5-11(18)13-9(4)6-10(14(15,16)17)7-12(13)19-8(2)3/h7,9,11H,5-6H2,1-4H3/t9?,11-/m1/s1.
What are the key properties of N-[2-[(1R)-1-iodopropyl]-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propan-2-imine?
N-[2-[(1R)-1-iodopropyl]-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propan-2-imine has a molecular weight of 385.21 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R)-1-iodopropyl]-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propan-2-imine is sourced from PubChem (CID 155258822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).