(Z)-4-(4-bromo-3-chloro-2-fluorophenyl)-N-propan-2-ylpent-3-en-1-amine

C14H18BrClFN — CID 106763774

IUPAC(Z)-4-(4-bromo-3-chloro-2-fluorophenyl)-N-propan-2-ylpent-3-en-1-amine
SMILESC/C(=C/CCNC(C)C)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C14H18BrClFN/c1-9(2)18-8-4-5-10(3)11-6-7-12(15)13(16)14(11)17/h5-7,9,18H,4,8H2,1-3H3/b10-5-
InChIKeyZZMWOCJCHAORDJ-YHYXMXQVSA-N
MW334.66 g/mol
LogP5.03
Rot. Bonds5

About (Z)-4-(4-bromo-3-chloro-2-fluorophenyl)-N-propan-2-ylpent-3-en-1-amine

(Z)-4-(4-bromo-3-chloro-2-fluorophenyl)-N-propan-2-ylpent-3-en-1-amine (PubChem CID 106763774) has the molecular formula C14H18BrClFN and a molecular weight of 334.66 g/mol. Its IUPAC name is (Z)-4-(4-bromo-3-chloro-2-fluorophenyl)-N-propan-2-ylpent-3-en-1-amine.

Molecular Properties

Compound Name(Z)-4-(4-bromo-3-chloro-2-fluorophenyl)-N-propan-2-ylpent-3-en-1-amine
PubChem CID106763774
Molecular FormulaC14H18BrClFN
Molecular Weight334.66 g/mol
Exact Mass333.03
IUPAC Name(Z)-4-(4-bromo-3-chloro-2-fluorophenyl)-N-propan-2-ylpent-3-en-1-amine
SMILESC/C(=C/CCNC(C)C)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C14H18BrClFN/c1-9(2)18-8-4-5-10(3)11-6-7-12(15)13(16)14(11)17/h5-7,9,18H,4,8H2,1-3H3/b10-5-
InChIKeyZZMWOCJCHAORDJ-YHYXMXQVSA-N
XLogP5.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.66
LogP ≤ 55.03
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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-bromo-3-chloro-2-fluorophenyl)-N-propan-2-ylpent-3-en-1-amine?
The IUPAC name of (Z)-4-(4-bromo-3-chloro-2-fluorophenyl)-N-propan-2-ylpent-3-en-1-amine (CID 106763774) is (Z)-4-(4-bromo-3-chloro-2-fluorophenyl)-N-propan-2-ylpent-3-en-1-amine.
What is the SMILES notation for (Z)-4-(4-bromo-3-chloro-2-fluorophenyl)-N-propan-2-ylpent-3-en-1-amine?
The canonical SMILES for (Z)-4-(4-bromo-3-chloro-2-fluorophenyl)-N-propan-2-ylpent-3-en-1-amine is C/C(=C/CCNC(C)C)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of (Z)-4-(4-bromo-3-chloro-2-fluorophenyl)-N-propan-2-ylpent-3-en-1-amine?
The InChIKey is ZZMWOCJCHAORDJ-YHYXMXQVSA-N. The full InChI is InChI=1S/C14H18BrClFN/c1-9(2)18-8-4-5-10(3)11-6-7-12(15)13(16)14(11)17/h5-7,9,18H,4,8H2,1-3H3/b10-5-.
What are the key properties of (Z)-4-(4-bromo-3-chloro-2-fluorophenyl)-N-propan-2-ylpent-3-en-1-amine?
(Z)-4-(4-bromo-3-chloro-2-fluorophenyl)-N-propan-2-ylpent-3-en-1-amine has a molecular weight of 334.66 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-bromo-3-chloro-2-fluorophenyl)-N-propan-2-ylpent-3-en-1-amine is sourced from PubChem (CID 106763774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).