N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine

C14H16ClFN2S — CID 61438448

IUPACN-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine
SMILESCN(Cc1ccc(Cl)s1)C(CN)c1ccc(F)cc1
InChIInChI=1S/C14H16ClFN2S/c1-18(9-12-6-7-14(15)19-12)13(8-17)10-2-4-11(16)5-3-10/h2-7,13H,8-9,17H2,1H3
InChIKeyXUWQCXNJEGCYSP-UHFFFAOYSA-N
MW298.81 g/mol
LogP3.67
Rot. Bonds5

About N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine

N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine (PubChem CID 61438448) has the molecular formula C14H16ClFN2S and a molecular weight of 298.81 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine
PubChem CID61438448
Molecular FormulaC14H16ClFN2S
Molecular Weight298.81 g/mol
Exact Mass298.07
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine
SMILESCN(Cc1ccc(Cl)s1)C(CN)c1ccc(F)cc1
InChIInChI=1S/C14H16ClFN2S/c1-18(9-12-6-7-14(15)19-12)13(8-17)10-2-4-11(16)5-3-10/h2-7,13H,8-9,17H2,1H3
InChIKeyXUWQCXNJEGCYSP-UHFFFAOYSA-N
XLogP3.67
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine (CID 61438448) is N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine is CN(Cc1ccc(Cl)s1)C(CN)c1ccc(F)cc1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine?
The InChIKey is XUWQCXNJEGCYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2S/c1-18(9-12-6-7-14(15)19-12)13(8-17)10-2-4-11(16)5-3-10/h2-7,13H,8-9,17H2,1H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine?
N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine has a molecular weight of 298.81 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 61438448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).