N-butyl-1-fluoro-N-(fluoromethyl)cyclohexa-2,4-dien-1-amine

C11H17F2N — CID 22638271

IUPACN-butyl-1-fluoro-N-(fluoromethyl)cyclohexa-2,4-dien-1-amine
SMILESCCCCN(CF)C1(F)C=CC=CC1
InChIInChI=1S/C11H17F2N/c1-2-3-9-14(10-12)11(13)7-5-4-6-8-11/h4-7H,2-3,8-10H2,1H3
InChIKeyWBNIDXIJXCFFSU-UHFFFAOYSA-N
MW201.26 g/mol
LogP3.20
Rot. Bonds5

About N-butyl-1-fluoro-N-(fluoromethyl)cyclohexa-2,4-dien-1-amine

N-butyl-1-fluoro-N-(fluoromethyl)cyclohexa-2,4-dien-1-amine (PubChem CID 22638271) has the molecular formula C11H17F2N and a molecular weight of 201.26 g/mol. Its IUPAC name is N-butyl-1-fluoro-N-(fluoromethyl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound NameN-butyl-1-fluoro-N-(fluoromethyl)cyclohexa-2,4-dien-1-amine
PubChem CID22638271
Molecular FormulaC11H17F2N
Molecular Weight201.26 g/mol
Exact Mass201.13
IUPAC NameN-butyl-1-fluoro-N-(fluoromethyl)cyclohexa-2,4-dien-1-amine
SMILESCCCCN(CF)C1(F)C=CC=CC1
InChIInChI=1S/C11H17F2N/c1-2-3-9-14(10-12)11(13)7-5-4-6-8-11/h4-7H,2-3,8-10H2,1H3
InChIKeyWBNIDXIJXCFFSU-UHFFFAOYSA-N
XLogP3.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.26
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1-fluoro-N-(fluoromethyl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of N-butyl-1-fluoro-N-(fluoromethyl)cyclohexa-2,4-dien-1-amine (CID 22638271) is N-butyl-1-fluoro-N-(fluoromethyl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for N-butyl-1-fluoro-N-(fluoromethyl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for N-butyl-1-fluoro-N-(fluoromethyl)cyclohexa-2,4-dien-1-amine is CCCCN(CF)C1(F)C=CC=CC1.
What is the InChIKey of N-butyl-1-fluoro-N-(fluoromethyl)cyclohexa-2,4-dien-1-amine?
The InChIKey is WBNIDXIJXCFFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N/c1-2-3-9-14(10-12)11(13)7-5-4-6-8-11/h4-7H,2-3,8-10H2,1H3.
What are the key properties of N-butyl-1-fluoro-N-(fluoromethyl)cyclohexa-2,4-dien-1-amine?
N-butyl-1-fluoro-N-(fluoromethyl)cyclohexa-2,4-dien-1-amine has a molecular weight of 201.26 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-fluoro-N-(fluoromethyl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 22638271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).