(E)-3-methyl-N-propyl-4-(2,4,5-trifluorophenyl)but-3-en-2-amine

C14H18F3N — CID 114058177

IUPAC(E)-3-methyl-N-propyl-4-(2,4,5-trifluorophenyl)but-3-en-2-amine
SMILESCCCNC(C)/C(C)=C/c1cc(F)c(F)cc1F
InChIInChI=1S/C14H18F3N/c1-4-5-18-10(3)9(2)6-11-7-13(16)14(17)8-12(11)15/h6-8,10,18H,4-5H2,1-3H3/b9-6+
InChIKeySCAZFWRLBBEOAE-RMKNXTFCSA-N
MW257.30 g/mol
LogP3.90
Rot. Bonds5

About (E)-3-methyl-N-propyl-4-(2,4,5-trifluorophenyl)but-3-en-2-amine

(E)-3-methyl-N-propyl-4-(2,4,5-trifluorophenyl)but-3-en-2-amine (PubChem CID 114058177) has the molecular formula C14H18F3N and a molecular weight of 257.30 g/mol. Its IUPAC name is (E)-3-methyl-N-propyl-4-(2,4,5-trifluorophenyl)but-3-en-2-amine.

Molecular Properties

Compound Name(E)-3-methyl-N-propyl-4-(2,4,5-trifluorophenyl)but-3-en-2-amine
PubChem CID114058177
Molecular FormulaC14H18F3N
Molecular Weight257.30 g/mol
Exact Mass257.14
IUPAC Name(E)-3-methyl-N-propyl-4-(2,4,5-trifluorophenyl)but-3-en-2-amine
SMILESCCCNC(C)/C(C)=C/c1cc(F)c(F)cc1F
InChIInChI=1S/C14H18F3N/c1-4-5-18-10(3)9(2)6-11-7-13(16)14(17)8-12(11)15/h6-8,10,18H,4-5H2,1-3H3/b9-6+
InChIKeySCAZFWRLBBEOAE-RMKNXTFCSA-N
XLogP3.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(2-fluorophenyl)-3-methyl-N-propylbut-3-en-2-amine
CID 103093674
(E)-4-(3-fluorophenyl)-3-methyl-N-propylbut-3-en-2-amine
CID 103093795
(E)-4-(2,4-dimethoxyphenyl)-3-methyl-N-propylbut-3-en-2-amine
CID 103093699
(E)-4-(4-bromo-2-fluorophenyl)-N-ethyl-3-methylbut-3-en-2-amine
CID 103093212
(E)-4-(4-fluoro-3-nitrophenyl)-3-methyl-N-propylbut-3-en-2-amine
CID 103093589
(E)-3-methyl-4-(2-methylquinolin-4-yl)-N-propylbut-3-en-2-amine
CID 103093547
(E)-N-ethyl-4-(4-fluoro-2-methylphenyl)-3-methylbut-3-en-2-amine
CID 103093456
2-methoxy-5-[(E)-2-methyl-3-(propylamino)but-1-enyl]phenol
CID 103093629
(E)-3-methyl-N-propyl-4-pyridin-3-ylbut-3-en-2-amine
CID 103093541
(E)-3-methyl-4-(4-propoxyphenyl)-N-propylbut-3-en-2-amine
CID 103093563
(E)-4-(3-cyclopropylphenyl)-3-methyl-N-propylbut-3-en-2-amine
CID 103093635
(E)-4-(5-bromoquinolin-8-yl)-3-methyl-N-propylbut-3-en-2-amine
CID 103093776

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-N-propyl-4-(2,4,5-trifluorophenyl)but-3-en-2-amine?
The IUPAC name of (E)-3-methyl-N-propyl-4-(2,4,5-trifluorophenyl)but-3-en-2-amine (CID 114058177) is (E)-3-methyl-N-propyl-4-(2,4,5-trifluorophenyl)but-3-en-2-amine.
What is the SMILES notation for (E)-3-methyl-N-propyl-4-(2,4,5-trifluorophenyl)but-3-en-2-amine?
The canonical SMILES for (E)-3-methyl-N-propyl-4-(2,4,5-trifluorophenyl)but-3-en-2-amine is CCCNC(C)/C(C)=C/c1cc(F)c(F)cc1F.
What is the InChIKey of (E)-3-methyl-N-propyl-4-(2,4,5-trifluorophenyl)but-3-en-2-amine?
The InChIKey is SCAZFWRLBBEOAE-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H18F3N/c1-4-5-18-10(3)9(2)6-11-7-13(16)14(17)8-12(11)15/h6-8,10,18H,4-5H2,1-3H3/b9-6+.
What are the key properties of (E)-3-methyl-N-propyl-4-(2,4,5-trifluorophenyl)but-3-en-2-amine?
(E)-3-methyl-N-propyl-4-(2,4,5-trifluorophenyl)but-3-en-2-amine has a molecular weight of 257.30 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-N-propyl-4-(2,4,5-trifluorophenyl)but-3-en-2-amine is sourced from PubChem (CID 114058177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).