N-(2-methylpropyl)-4-(2,3,4-trifluorophenyl)but-3-en-1-amine

C14H18F3N — CID 79598792

IUPACN-(2-methylpropyl)-4-(2,3,4-trifluorophenyl)but-3-en-1-amine
SMILESCC(C)CNCCC=Cc1ccc(F)c(F)c1F
InChIInChI=1S/C14H18F3N/c1-10(2)9-18-8-4-3-5-11-6-7-12(15)14(17)13(11)16/h3,5-7,10,18H,4,8-9H2,1-2H3
InChIKeyBDAJEPJDPLGRGE-UHFFFAOYSA-N
MW257.30 g/mol
LogP3.75
Rot. Bonds6

About N-(2-methylpropyl)-4-(2,3,4-trifluorophenyl)but-3-en-1-amine

N-(2-methylpropyl)-4-(2,3,4-trifluorophenyl)but-3-en-1-amine (PubChem CID 79598792) has the molecular formula C14H18F3N and a molecular weight of 257.30 g/mol. Its IUPAC name is N-(2-methylpropyl)-4-(2,3,4-trifluorophenyl)but-3-en-1-amine.

Molecular Properties

Compound NameN-(2-methylpropyl)-4-(2,3,4-trifluorophenyl)but-3-en-1-amine
PubChem CID79598792
Molecular FormulaC14H18F3N
Molecular Weight257.30 g/mol
Exact Mass257.14
IUPAC NameN-(2-methylpropyl)-4-(2,3,4-trifluorophenyl)but-3-en-1-amine
SMILESCC(C)CNCCC=Cc1ccc(F)c(F)c1F
InChIInChI=1S/C14H18F3N/c1-10(2)9-18-8-4-3-5-11-6-7-12(15)14(17)13(11)16/h3,5-7,10,18H,4,8-9H2,1-2H3
InChIKeyBDAJEPJDPLGRGE-UHFFFAOYSA-N
XLogP3.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 53.75
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_2', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(6-chloro-2,3-difluorophenyl)-N-(2-methylpropyl)but-3-en-1-amine
CID 114275301
N-(2-methylpropyl)-4-naphthalen-1-ylbut-3-en-1-amine
CID 79598011
4-(furan-3-yl)-N-(2-methylpropyl)but-3-en-1-amine
CID 79598273
N-(2-methylpropyl)-4-(4-methyl-3-pyridinyl)but-3-en-1-amine
CID 79598791
(E)-4-(2,3-difluoro-4-methylphenyl)-N-methylbut-3-en-1-amine
CID 107514676
4-(3-chlorophenyl)-N-(2-methylpropyl)but-3-en-1-amine
CID 79598788
(E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine
CID 114735292
3-(2,3,4-trifluorophenyl)prop-2-enal
CID 73413418
3-(2-methylpropylamino)-N-(2,3,4-trifluorophenyl)propanamide
CID 109012916
(E)-N-(2-methylpropyl)-4-[3-(2-methylpropyl)phenyl]but-3-en-1-amine
CID 116546333
(E)-4-chloro-N-(2-methylpropyl)but-3-en-1-amine
CID 107900963
4-(2,5-difluorophenyl)-N-(2-methylpropyl)pent-3-en-1-amine
CID 79607469

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-4-(2,3,4-trifluorophenyl)but-3-en-1-amine?
The IUPAC name of N-(2-methylpropyl)-4-(2,3,4-trifluorophenyl)but-3-en-1-amine (CID 79598792) is N-(2-methylpropyl)-4-(2,3,4-trifluorophenyl)but-3-en-1-amine.
What is the SMILES notation for N-(2-methylpropyl)-4-(2,3,4-trifluorophenyl)but-3-en-1-amine?
The canonical SMILES for N-(2-methylpropyl)-4-(2,3,4-trifluorophenyl)but-3-en-1-amine is CC(C)CNCCC=Cc1ccc(F)c(F)c1F.
What is the InChIKey of N-(2-methylpropyl)-4-(2,3,4-trifluorophenyl)but-3-en-1-amine?
The InChIKey is BDAJEPJDPLGRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N/c1-10(2)9-18-8-4-3-5-11-6-7-12(15)14(17)13(11)16/h3,5-7,10,18H,4,8-9H2,1-2H3.
What are the key properties of N-(2-methylpropyl)-4-(2,3,4-trifluorophenyl)but-3-en-1-amine?
N-(2-methylpropyl)-4-(2,3,4-trifluorophenyl)but-3-en-1-amine has a molecular weight of 257.30 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-4-(2,3,4-trifluorophenyl)but-3-en-1-amine is sourced from PubChem (CID 79598792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).