N-[(2,5-difluoro-3-methylcyclohexa-1,3-dien-1-yl)methyl]propan-1-amine

C11H17F2N — CID 171815817

IUPACN-[(2,5-difluoro-3-methylcyclohexa-1,3-dien-1-yl)methyl]propan-1-amine
SMILESCCCNCC1=C(F)C(C)=CC(F)C1
InChIInChI=1S/C11H17F2N/c1-3-4-14-7-9-6-10(12)5-8(2)11(9)13/h5,10,14H,3-4,6-7H2,1-2H3
InChIKeySRCFDZKYSGLHSU-UHFFFAOYSA-N
MW201.26 g/mol
LogP2.90
Rot. Bonds4

About N-[(2,5-difluoro-3-methylcyclohexa-1,3-dien-1-yl)methyl]propan-1-amine

N-[(2,5-difluoro-3-methylcyclohexa-1,3-dien-1-yl)methyl]propan-1-amine (PubChem CID 171815817) has the molecular formula C11H17F2N and a molecular weight of 201.26 g/mol. Its IUPAC name is N-[(2,5-difluoro-3-methylcyclohexa-1,3-dien-1-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,5-difluoro-3-methylcyclohexa-1,3-dien-1-yl)methyl]propan-1-amine
PubChem CID171815817
Molecular FormulaC11H17F2N
Molecular Weight201.26 g/mol
Exact Mass201.13
IUPAC NameN-[(2,5-difluoro-3-methylcyclohexa-1,3-dien-1-yl)methyl]propan-1-amine
SMILESCCCNCC1=C(F)C(C)=CC(F)C1
InChIInChI=1S/C11H17F2N/c1-3-4-14-7-9-6-10(12)5-8(2)11(9)13/h5,10,14H,3-4,6-7H2,1-2H3
InChIKeySRCFDZKYSGLHSU-UHFFFAOYSA-N
XLogP2.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.26
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluoro-3-methylcyclohexa-1,3-dien-1-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2,5-difluoro-3-methylcyclohexa-1,3-dien-1-yl)methyl]propan-1-amine (CID 171815817) is N-[(2,5-difluoro-3-methylcyclohexa-1,3-dien-1-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2,5-difluoro-3-methylcyclohexa-1,3-dien-1-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2,5-difluoro-3-methylcyclohexa-1,3-dien-1-yl)methyl]propan-1-amine is CCCNCC1=C(F)C(C)=CC(F)C1.
What is the InChIKey of N-[(2,5-difluoro-3-methylcyclohexa-1,3-dien-1-yl)methyl]propan-1-amine?
The InChIKey is SRCFDZKYSGLHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N/c1-3-4-14-7-9-6-10(12)5-8(2)11(9)13/h5,10,14H,3-4,6-7H2,1-2H3.
What are the key properties of N-[(2,5-difluoro-3-methylcyclohexa-1,3-dien-1-yl)methyl]propan-1-amine?
N-[(2,5-difluoro-3-methylcyclohexa-1,3-dien-1-yl)methyl]propan-1-amine has a molecular weight of 201.26 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluoro-3-methylcyclohexa-1,3-dien-1-yl)methyl]propan-1-amine is sourced from PubChem (CID 171815817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).