N-tert-butyl-3-(2,4-difluorocyclohepta-2,4,6-trien-1-yl)-N-methylbutan-1-amine

C16H25F2N — CID 142992977

IUPACN-tert-butyl-3-(2,4-difluorocyclohepta-2,4,6-trien-1-yl)-N-methylbutan-1-amine
SMILESCC(CCN(C)C(C)(C)C)C1C=CC=C(F)C=C1F
InChIInChI=1S/C16H25F2N/c1-12(9-10-19(5)16(2,3)4)14-8-6-7-13(17)11-15(14)18/h6-8,11-12,14H,9-10H2,1-5H3
InChIKeyQHRPUHYGJLTZIV-UHFFFAOYSA-N
MW269.38 g/mol
LogP4.64
Rot. Bonds4

About N-tert-butyl-3-(2,4-difluorocyclohepta-2,4,6-trien-1-yl)-N-methylbutan-1-amine

N-tert-butyl-3-(2,4-difluorocyclohepta-2,4,6-trien-1-yl)-N-methylbutan-1-amine (PubChem CID 142992977) has the molecular formula C16H25F2N and a molecular weight of 269.38 g/mol. Its IUPAC name is N-tert-butyl-3-(2,4-difluorocyclohepta-2,4,6-trien-1-yl)-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-3-(2,4-difluorocyclohepta-2,4,6-trien-1-yl)-N-methylbutan-1-amine
PubChem CID142992977
Molecular FormulaC16H25F2N
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC NameN-tert-butyl-3-(2,4-difluorocyclohepta-2,4,6-trien-1-yl)-N-methylbutan-1-amine
SMILESCC(CCN(C)C(C)(C)C)C1C=CC=C(F)C=C1F
InChIInChI=1S/C16H25F2N/c1-12(9-10-19(5)16(2,3)4)14-8-6-7-13(17)11-15(14)18/h6-8,11-12,14H,9-10H2,1-5H3
InChIKeyQHRPUHYGJLTZIV-UHFFFAOYSA-N
XLogP4.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(2,4-difluorocyclohepta-2,4,6-trien-1-yl)-N-methylbutan-1-amine?
The IUPAC name of N-tert-butyl-3-(2,4-difluorocyclohepta-2,4,6-trien-1-yl)-N-methylbutan-1-amine (CID 142992977) is N-tert-butyl-3-(2,4-difluorocyclohepta-2,4,6-trien-1-yl)-N-methylbutan-1-amine.
What is the SMILES notation for N-tert-butyl-3-(2,4-difluorocyclohepta-2,4,6-trien-1-yl)-N-methylbutan-1-amine?
The canonical SMILES for N-tert-butyl-3-(2,4-difluorocyclohepta-2,4,6-trien-1-yl)-N-methylbutan-1-amine is CC(CCN(C)C(C)(C)C)C1C=CC=C(F)C=C1F.
What is the InChIKey of N-tert-butyl-3-(2,4-difluorocyclohepta-2,4,6-trien-1-yl)-N-methylbutan-1-amine?
The InChIKey is QHRPUHYGJLTZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N/c1-12(9-10-19(5)16(2,3)4)14-8-6-7-13(17)11-15(14)18/h6-8,11-12,14H,9-10H2,1-5H3.
What are the key properties of N-tert-butyl-3-(2,4-difluorocyclohepta-2,4,6-trien-1-yl)-N-methylbutan-1-amine?
N-tert-butyl-3-(2,4-difluorocyclohepta-2,4,6-trien-1-yl)-N-methylbutan-1-amine has a molecular weight of 269.38 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(2,4-difluorocyclohepta-2,4,6-trien-1-yl)-N-methylbutan-1-amine is sourced from PubChem (CID 142992977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).