(E)-4-(6-chloro-2,3-difluorophenyl)-N-(2-methylpropyl)but-3-en-1-amine

C14H18ClF2N — CID 114275301

IUPAC(E)-4-(6-chloro-2,3-difluorophenyl)-N-(2-methylpropyl)but-3-en-1-amine
SMILESCC(C)CNCC/C=C/c1c(Cl)ccc(F)c1F
InChIInChI=1S/C14H18ClF2N/c1-10(2)9-18-8-4-3-5-11-12(15)6-7-13(16)14(11)17/h3,5-7,10,18H,4,8-9H2,1-2H3/b5-3+
InChIKeySPGMNWROYLOXPH-HWKANZROSA-N
MW273.75 g/mol
LogP4.27
Rot. Bonds6

About (E)-4-(6-chloro-2,3-difluorophenyl)-N-(2-methylpropyl)but-3-en-1-amine

(E)-4-(6-chloro-2,3-difluorophenyl)-N-(2-methylpropyl)but-3-en-1-amine (PubChem CID 114275301) has the molecular formula C14H18ClF2N and a molecular weight of 273.75 g/mol. Its IUPAC name is (E)-4-(6-chloro-2,3-difluorophenyl)-N-(2-methylpropyl)but-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-(6-chloro-2,3-difluorophenyl)-N-(2-methylpropyl)but-3-en-1-amine
PubChem CID114275301
Molecular FormulaC14H18ClF2N
Molecular Weight273.75 g/mol
Exact Mass273.11
IUPAC Name(E)-4-(6-chloro-2,3-difluorophenyl)-N-(2-methylpropyl)but-3-en-1-amine
SMILESCC(C)CNCC/C=C/c1c(Cl)ccc(F)c1F
InChIInChI=1S/C14H18ClF2N/c1-10(2)9-18-8-4-3-5-11-12(15)6-7-13(16)14(11)17/h3,5-7,10,18H,4,8-9H2,1-2H3/b5-3+
InChIKeySPGMNWROYLOXPH-HWKANZROSA-N
XLogP4.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.75
LogP ≤ 54.27
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

N-(2-methylpropyl)-4-(2,3,4-trifluorophenyl)but-3-en-1-amine
CID 79598792
4-(3-chlorophenyl)-N-(2-methylpropyl)but-3-en-1-amine
CID 79598788
5-(2,5-dichlorophenyl)-4-methyl-N-(2-methylpropyl)pent-3-en-1-amine
CID 79607900
(Z)-5-(5-chloro-2-fluorophenyl)-4-methyl-N-(2-methylpropyl)pent-3-en-1-amine
CID 103051630
N-[3-(2,6-dichlorophenyl)prop-2-enyl]-2-methylpropan-1-amine
CID 79347868
5-(2,6-dichlorophenyl)-N-(2-methylpropyl)pent-3-en-1-amine
CID 79598142
4-(furan-3-yl)-N-(2-methylpropyl)but-3-en-1-amine
CID 79598273
(E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine
CID 114735292
(E)-4-chloro-N-(2-methylpropyl)but-3-en-1-amine
CID 107900963
N-[3-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropan-1-amine
CID 79347750
4-(4-fluoro-3-methylphenyl)-N-(2-methylpropyl)pent-3-en-1-amine
CID 79607295
4-(2,5-difluorophenyl)-N-(2-methylpropyl)pent-3-en-1-amine
CID 79607469

Frequently Asked Questions

What is the IUPAC name of (E)-4-(6-chloro-2,3-difluorophenyl)-N-(2-methylpropyl)but-3-en-1-amine?
The IUPAC name of (E)-4-(6-chloro-2,3-difluorophenyl)-N-(2-methylpropyl)but-3-en-1-amine (CID 114275301) is (E)-4-(6-chloro-2,3-difluorophenyl)-N-(2-methylpropyl)but-3-en-1-amine.
What is the SMILES notation for (E)-4-(6-chloro-2,3-difluorophenyl)-N-(2-methylpropyl)but-3-en-1-amine?
The canonical SMILES for (E)-4-(6-chloro-2,3-difluorophenyl)-N-(2-methylpropyl)but-3-en-1-amine is CC(C)CNCC/C=C/c1c(Cl)ccc(F)c1F.
What is the InChIKey of (E)-4-(6-chloro-2,3-difluorophenyl)-N-(2-methylpropyl)but-3-en-1-amine?
The InChIKey is SPGMNWROYLOXPH-HWKANZROSA-N. The full InChI is InChI=1S/C14H18ClF2N/c1-10(2)9-18-8-4-3-5-11-12(15)6-7-13(16)14(11)17/h3,5-7,10,18H,4,8-9H2,1-2H3/b5-3+.
What are the key properties of (E)-4-(6-chloro-2,3-difluorophenyl)-N-(2-methylpropyl)but-3-en-1-amine?
(E)-4-(6-chloro-2,3-difluorophenyl)-N-(2-methylpropyl)but-3-en-1-amine has a molecular weight of 273.75 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(6-chloro-2,3-difluorophenyl)-N-(2-methylpropyl)but-3-en-1-amine is sourced from PubChem (CID 114275301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).