N-tert-butyl-4-(2,3-difluorophenyl)pent-3-en-1-amine

C15H21F2N — CID 79606963

IUPACN-tert-butyl-4-(2,3-difluorophenyl)pent-3-en-1-amine
SMILESCC(=CCCNC(C)(C)C)c1cccc(F)c1F
InChIInChI=1S/C15H21F2N/c1-11(7-6-10-18-15(2,3)4)12-8-5-9-13(16)14(12)17/h5,7-9,18H,6,10H2,1-4H3
InChIKeySQXWTURFBHCGKD-UHFFFAOYSA-N
MW253.34 g/mol
LogP4.15
Rot. Bonds4

About N-tert-butyl-4-(2,3-difluorophenyl)pent-3-en-1-amine

N-tert-butyl-4-(2,3-difluorophenyl)pent-3-en-1-amine (PubChem CID 79606963) has the molecular formula C15H21F2N and a molecular weight of 253.34 g/mol. Its IUPAC name is N-tert-butyl-4-(2,3-difluorophenyl)pent-3-en-1-amine.

Molecular Properties

Compound NameN-tert-butyl-4-(2,3-difluorophenyl)pent-3-en-1-amine
PubChem CID79606963
Molecular FormulaC15H21F2N
Molecular Weight253.34 g/mol
Exact Mass253.16
IUPAC NameN-tert-butyl-4-(2,3-difluorophenyl)pent-3-en-1-amine
SMILESCC(=CCCNC(C)(C)C)c1cccc(F)c1F
InChIInChI=1S/C15H21F2N/c1-11(7-6-10-18-15(2,3)4)12-8-5-9-13(16)14(12)17/h5,7-9,18H,6,10H2,1-4H3
InChIKeySQXWTURFBHCGKD-UHFFFAOYSA-N
XLogP4.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 54.15
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-tert-butyl-4-(2,3-difluorophenyl)pent-3-en-1-amine?
The IUPAC name of N-tert-butyl-4-(2,3-difluorophenyl)pent-3-en-1-amine (CID 79606963) is N-tert-butyl-4-(2,3-difluorophenyl)pent-3-en-1-amine.
What is the SMILES notation for N-tert-butyl-4-(2,3-difluorophenyl)pent-3-en-1-amine?
The canonical SMILES for N-tert-butyl-4-(2,3-difluorophenyl)pent-3-en-1-amine is CC(=CCCNC(C)(C)C)c1cccc(F)c1F.
What is the InChIKey of N-tert-butyl-4-(2,3-difluorophenyl)pent-3-en-1-amine?
The InChIKey is SQXWTURFBHCGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N/c1-11(7-6-10-18-15(2,3)4)12-8-5-9-13(16)14(12)17/h5,7-9,18H,6,10H2,1-4H3.
What are the key properties of N-tert-butyl-4-(2,3-difluorophenyl)pent-3-en-1-amine?
N-tert-butyl-4-(2,3-difluorophenyl)pent-3-en-1-amine has a molecular weight of 253.34 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(2,3-difluorophenyl)pent-3-en-1-amine is sourced from PubChem (CID 79606963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).