1-fluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-amine

C14H19F6N — CID 87882851

IUPAC1-fluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-amine
SMILESCCCC(C)CN(C1(F)C=CC=CC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F6N/c1-3-7-11(2)10-21(14(19,20)13(16,17)18)12(15)8-5-4-6-9-12/h4-6,8,11H,3,7,9-10H2,1-2H3
InChIKeyVFZWZNVMZWIAEE-UHFFFAOYSA-N
MW315.30 g/mol
LogP5.06
Rot. Bonds6

About 1-fluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-amine

1-fluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-amine (PubChem CID 87882851) has the molecular formula C14H19F6N and a molecular weight of 315.30 g/mol. Its IUPAC name is 1-fluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1-fluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-amine
PubChem CID87882851
Molecular FormulaC14H19F6N
Molecular Weight315.30 g/mol
Exact Mass315.14
IUPAC Name1-fluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-amine
SMILESCCCC(C)CN(C1(F)C=CC=CC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F6N/c1-3-7-11(2)10-21(14(19,20)13(16,17)18)12(15)8-5-4-6-9-12/h4-6,8,11H,3,7,9-10H2,1-2H3
InChIKeyVFZWZNVMZWIAEE-UHFFFAOYSA-N
XLogP5.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.30
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of 1-fluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-amine (CID 87882851) is 1-fluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1-fluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1-fluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-amine is CCCC(C)CN(C1(F)C=CC=CC1)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-fluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-amine?
The InChIKey is VFZWZNVMZWIAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F6N/c1-3-7-11(2)10-21(14(19,20)13(16,17)18)12(15)8-5-4-6-9-12/h4-6,8,11H,3,7,9-10H2,1-2H3.
What are the key properties of 1-fluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-amine?
1-fluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-amine has a molecular weight of 315.30 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 87882851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).