(E)-4-(3-bromo-2,6-difluorophenyl)-N-tert-butylbut-3-en-1-amine

C14H18BrF2N — CID 106943833

IUPAC(E)-4-(3-bromo-2,6-difluorophenyl)-N-tert-butylbut-3-en-1-amine
SMILESCC(C)(C)NCC/C=C/c1c(F)ccc(Br)c1F
InChIInChI=1S/C14H18BrF2N/c1-14(2,3)18-9-5-4-6-10-12(16)8-7-11(15)13(10)17/h4,6-8,18H,5,9H2,1-3H3/b6-4+
InChIKeyNLJIYIWDAGXGCK-GQCTYLIASA-N
MW318.21 g/mol
LogP4.52
Rot. Bonds4

About (E)-4-(3-bromo-2,6-difluorophenyl)-N-tert-butylbut-3-en-1-amine

(E)-4-(3-bromo-2,6-difluorophenyl)-N-tert-butylbut-3-en-1-amine (PubChem CID 106943833) has the molecular formula C14H18BrF2N and a molecular weight of 318.21 g/mol. Its IUPAC name is (E)-4-(3-bromo-2,6-difluorophenyl)-N-tert-butylbut-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-(3-bromo-2,6-difluorophenyl)-N-tert-butylbut-3-en-1-amine
PubChem CID106943833
Molecular FormulaC14H18BrF2N
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC Name(E)-4-(3-bromo-2,6-difluorophenyl)-N-tert-butylbut-3-en-1-amine
SMILESCC(C)(C)NCC/C=C/c1c(F)ccc(Br)c1F
InChIInChI=1S/C14H18BrF2N/c1-14(2,3)18-9-5-4-6-10-12(16)8-7-11(15)13(10)17/h4,6-8,18H,5,9H2,1-3H3/b6-4+
InChIKeyNLJIYIWDAGXGCK-GQCTYLIASA-N
XLogP4.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromo-2,6-difluorophenyl)prop-2-ene-1-thiol
CID 169456341
(E)-N-tert-butyl-4-(3-fluoro-4-methylphenyl)but-3-en-1-amine
CID 107129532
tert-butyl N-[4-(2,3,6-trifluorophenyl)but-3-enyl]carbamate
CID 170490252
4-(3-bromo-2,6-difluorophenyl)-N-tert-butyl-3,3-dimethylbutan-1-amine
CID 106273338
N-tert-butyl-4-(5-fluoro-2-methylphenyl)but-3-en-1-amine
CID 79598780
N-tert-butyl-4-(4-fluoro-2-methylphenyl)but-3-en-1-amine
CID 79598778
3-(3-bromo-2,6-difluorophenyl)-N-tert-butyl-2,2-dimethylpropan-1-amine
CID 106271326
N-tert-butyl-4-(3-fluoro-5-methylphenyl)but-3-en-1-amine
CID 79703507
N-methyl-3-(2,3,6-trifluorophenyl)prop-2-en-1-amine
CID 169473405
N-tert-butyl-4-(4-phenylphenyl)but-3-en-1-amine
CID 79592735
(E)-3-(3-bromo-2,6-difluorophenyl)prop-2-enoic acid
CID 83402628
N-tert-butyl-4-[3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 79599160

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-bromo-2,6-difluorophenyl)-N-tert-butylbut-3-en-1-amine?
The IUPAC name of (E)-4-(3-bromo-2,6-difluorophenyl)-N-tert-butylbut-3-en-1-amine (CID 106943833) is (E)-4-(3-bromo-2,6-difluorophenyl)-N-tert-butylbut-3-en-1-amine.
What is the SMILES notation for (E)-4-(3-bromo-2,6-difluorophenyl)-N-tert-butylbut-3-en-1-amine?
The canonical SMILES for (E)-4-(3-bromo-2,6-difluorophenyl)-N-tert-butylbut-3-en-1-amine is CC(C)(C)NCC/C=C/c1c(F)ccc(Br)c1F.
What is the InChIKey of (E)-4-(3-bromo-2,6-difluorophenyl)-N-tert-butylbut-3-en-1-amine?
The InChIKey is NLJIYIWDAGXGCK-GQCTYLIASA-N. The full InChI is InChI=1S/C14H18BrF2N/c1-14(2,3)18-9-5-4-6-10-12(16)8-7-11(15)13(10)17/h4,6-8,18H,5,9H2,1-3H3/b6-4+.
What are the key properties of (E)-4-(3-bromo-2,6-difluorophenyl)-N-tert-butylbut-3-en-1-amine?
(E)-4-(3-bromo-2,6-difluorophenyl)-N-tert-butylbut-3-en-1-amine has a molecular weight of 318.21 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-bromo-2,6-difluorophenyl)-N-tert-butylbut-3-en-1-amine is sourced from PubChem (CID 106943833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).