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

C12H12ClF2N — CID 105037120

IUPAC1-(4-chloro-2,5-difluorophenyl)hex-4-yn-1-amine
SMILESCC#CCCC(N)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C12H12ClF2N/c1-2-3-4-5-12(16)8-6-11(15)9(13)7-10(8)14/h6-7,12H,4-5,16H2,1H3
InChIKeyMJKPVKUOSQJAPI-UHFFFAOYSA-N
MW243.68 g/mol
LogP3.42
Rot. Bonds3

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

1-(4-chloro-2,5-difluorophenyl)hex-4-yn-1-amine (PubChem CID 105037120) has the molecular formula C12H12ClF2N and a molecular weight of 243.68 g/mol. Its IUPAC name is 1-(4-chloro-2,5-difluorophenyl)hex-4-yn-1-amine.

Molecular Properties

Compound Name1-(4-chloro-2,5-difluorophenyl)hex-4-yn-1-amine
PubChem CID105037120
Molecular FormulaC12H12ClF2N
Molecular Weight243.68 g/mol
Exact Mass243.06
IUPAC Name1-(4-chloro-2,5-difluorophenyl)hex-4-yn-1-amine
SMILESCC#CCCC(N)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C12H12ClF2N/c1-2-3-4-5-12(16)8-6-11(15)9(13)7-10(8)14/h6-7,12H,4-5,16H2,1H3
InChIKeyMJKPVKUOSQJAPI-UHFFFAOYSA-N
XLogP3.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.68
LogP ≤ 53.42
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'}

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Related Compounds

1-(2,5-difluorophenyl)hex-4-yn-1-amine
CID 104805650
1-(2-fluoro-4-methylphenyl)hex-4-yn-1-amine
CID 105037331
1-(4-chloro-2,5-difluorophenyl)-N-ethylhex-4-yn-1-amine
CID 105037119
1-(4-chloro-2,5-difluorophenyl)propan-1-amine
CID 112693699
(1S)-1-(4-chloro-2,5-difluorophenyl)propan-1-amine
CID 131118917
1-(4-chloro-2,5-difluorophenyl)pent-3-yn-1-ol
CID 115780031
1-(3,5-difluorophenyl)hex-4-yn-1-amine
CID 104805083
(1R)-1-(4-chloro-2,5-difluorophenyl)but-3-en-1-amine
CID 130691292
1-(4-methylthiophen-3-yl)hex-4-yn-1-amine
CID 104806929
1-(3-fluoro-4-methylphenyl)hex-4-yn-1-amine
CID 104804543
1-(4-chloro-2,5-difluorophenyl)-2-(4-methylphenyl)ethanamine
CID 82772910
(1R)-1-(4-chloro-2,5-difluorophenyl)-2-methylpropan-1-amine
CID 130706083

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-difluorophenyl)hex-4-yn-1-amine?
The IUPAC name of 1-(4-chloro-2,5-difluorophenyl)hex-4-yn-1-amine (CID 105037120) is 1-(4-chloro-2,5-difluorophenyl)hex-4-yn-1-amine.
What is the SMILES notation for 1-(4-chloro-2,5-difluorophenyl)hex-4-yn-1-amine?
The canonical SMILES for 1-(4-chloro-2,5-difluorophenyl)hex-4-yn-1-amine is CC#CCCC(N)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2,5-difluorophenyl)hex-4-yn-1-amine?
The InChIKey is MJKPVKUOSQJAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2N/c1-2-3-4-5-12(16)8-6-11(15)9(13)7-10(8)14/h6-7,12H,4-5,16H2,1H3.
What are the key properties of 1-(4-chloro-2,5-difluorophenyl)hex-4-yn-1-amine?
1-(4-chloro-2,5-difluorophenyl)hex-4-yn-1-amine has a molecular weight of 243.68 g/mol, XLogP of 3.42, 3 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)hex-4-yn-1-amine is sourced from PubChem (CID 105037120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).