1-(4-chloro-2,5-difluorophenyl)-N-ethylhex-4-yn-1-amine

C14H16ClF2N — CID 105037119

IUPAC1-(4-chloro-2,5-difluorophenyl)-N-ethylhex-4-yn-1-amine
SMILESCC#CCCC(NCC)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C14H16ClF2N/c1-3-5-6-7-14(18-4-2)10-8-13(17)11(15)9-12(10)16/h8-9,14,18H,4,6-7H2,1-2H3
InChIKeySKFHQTQBAIJPPH-UHFFFAOYSA-N
MW271.74 g/mol
LogP4.07
Rot. Bonds5

About 1-(4-chloro-2,5-difluorophenyl)-N-ethylhex-4-yn-1-amine

1-(4-chloro-2,5-difluorophenyl)-N-ethylhex-4-yn-1-amine (PubChem CID 105037119) has the molecular formula C14H16ClF2N and a molecular weight of 271.74 g/mol. Its IUPAC name is 1-(4-chloro-2,5-difluorophenyl)-N-ethylhex-4-yn-1-amine.

Molecular Properties

Compound Name1-(4-chloro-2,5-difluorophenyl)-N-ethylhex-4-yn-1-amine
PubChem CID105037119
Molecular FormulaC14H16ClF2N
Molecular Weight271.74 g/mol
Exact Mass271.09
IUPAC Name1-(4-chloro-2,5-difluorophenyl)-N-ethylhex-4-yn-1-amine
SMILESCC#CCCC(NCC)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C14H16ClF2N/c1-3-5-6-7-14(18-4-2)10-8-13(17)11(15)9-12(10)16/h8-9,14,18H,4,6-7H2,1-2H3
InChIKeySKFHQTQBAIJPPH-UHFFFAOYSA-N
XLogP4.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-chloro-2,5-difluorophenyl)-N-ethylhex-4-yn-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chloro-3-fluorophenyl)-N-ethylhex-4-yn-1-amine
CID 107995179
1-(4-chloro-2,5-difluorophenyl)-N-ethylhexan-1-amine
CID 115837042
1-(4-chloro-2,5-difluorophenyl)-3-cyclopropyl-N-ethylpropan-1-amine
CID 104994770
1-(5-chloro-2-iodophenyl)-N-ethylhex-4-yn-1-amine
CID 114030253
1-(4-chloro-2,5-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
CID 105023875
1-(2-chloro-6-fluorophenyl)-N-ethylhex-4-yn-1-amine
CID 105037136
1-(4-chloro-2,5-difluorophenyl)hex-4-yn-1-amine
CID 105037120
N-[(4-chloro-2,5-difluorophenyl)-(4-methylphenyl)methyl]ethanamine
CID 82782197
1-(2,5-dibromophenyl)-N-ethylhex-4-yn-1-amine
CID 105037425
1-(4-chloro-2,5-difluorophenyl)-N-propylpentan-1-amine
CID 115833076
1-(3-bromo-2-chlorophenyl)-N-ethylhex-4-yn-1-amine
CID 105037408
1-(2,5-dibromothiophen-3-yl)-N-ethylhex-4-yn-1-amine
CID 107969050

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-N-ethylhex-4-yn-1-amine?
The IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-N-ethylhex-4-yn-1-amine (CID 105037119) is 1-(4-chloro-2,5-difluorophenyl)-N-ethylhex-4-yn-1-amine.
What is the SMILES notation for 1-(4-chloro-2,5-difluorophenyl)-N-ethylhex-4-yn-1-amine?
The canonical SMILES for 1-(4-chloro-2,5-difluorophenyl)-N-ethylhex-4-yn-1-amine is CC#CCCC(NCC)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2,5-difluorophenyl)-N-ethylhex-4-yn-1-amine?
The InChIKey is SKFHQTQBAIJPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF2N/c1-3-5-6-7-14(18-4-2)10-8-13(17)11(15)9-12(10)16/h8-9,14,18H,4,6-7H2,1-2H3.
What are the key properties of 1-(4-chloro-2,5-difluorophenyl)-N-ethylhex-4-yn-1-amine?
1-(4-chloro-2,5-difluorophenyl)-N-ethylhex-4-yn-1-amine has a molecular weight of 271.74 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-difluorophenyl)-N-ethylhex-4-yn-1-amine is sourced from PubChem (CID 105037119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).