2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-propan-2-ylbut-3-en-1-amine

C14H25F2N — CID 114225153

IUPAC2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-propan-2-ylbut-3-en-1-amine
SMILESC=CC(C)(CNC(C)C)CC1CCC(F)(F)C1
InChIInChI=1S/C14H25F2N/c1-5-13(4,10-17-11(2)3)8-12-6-7-14(15,16)9-12/h5,11-12,17H,1,6-10H2,2-4H3
InChIKeyGKISZTVHHFFNKN-UHFFFAOYSA-N
MW245.36 g/mol
LogP4.00
Rot. Bonds6

About 2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-propan-2-ylbut-3-en-1-amine

2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-propan-2-ylbut-3-en-1-amine (PubChem CID 114225153) has the molecular formula C14H25F2N and a molecular weight of 245.36 g/mol. Its IUPAC name is 2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-propan-2-ylbut-3-en-1-amine.

Molecular Properties

Compound Name2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-propan-2-ylbut-3-en-1-amine
PubChem CID114225153
Molecular FormulaC14H25F2N
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-propan-2-ylbut-3-en-1-amine
SMILESC=CC(C)(CNC(C)C)CC1CCC(F)(F)C1
InChIInChI=1S/C14H25F2N/c1-5-13(4,10-17-11(2)3)8-12-6-7-14(15,16)9-12/h5,11-12,17H,1,6-10H2,2-4H3
InChIKeyGKISZTVHHFFNKN-UHFFFAOYSA-N
XLogP4.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-propan-2-ylbut-3-en-1-amine?
The IUPAC name of 2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-propan-2-ylbut-3-en-1-amine (CID 114225153) is 2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-propan-2-ylbut-3-en-1-amine.
What is the SMILES notation for 2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-propan-2-ylbut-3-en-1-amine?
The canonical SMILES for 2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-propan-2-ylbut-3-en-1-amine is C=CC(C)(CNC(C)C)CC1CCC(F)(F)C1.
What is the InChIKey of 2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-propan-2-ylbut-3-en-1-amine?
The InChIKey is GKISZTVHHFFNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2N/c1-5-13(4,10-17-11(2)3)8-12-6-7-14(15,16)9-12/h5,11-12,17H,1,6-10H2,2-4H3.
What are the key properties of 2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-propan-2-ylbut-3-en-1-amine?
2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-propan-2-ylbut-3-en-1-amine has a molecular weight of 245.36 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-propan-2-ylbut-3-en-1-amine is sourced from PubChem (CID 114225153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).