N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluoro-3-methylphenyl)-N-methylethane-1,2-diamine

C15H18ClFN2S — CID 62122013

IUPACN-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluoro-3-methylphenyl)-N-methylethane-1,2-diamine
SMILESCc1cc(C(CN)N(C)Cc2ccc(Cl)s2)ccc1F
InChIInChI=1S/C15H18ClFN2S/c1-10-7-11(3-5-13(10)17)14(8-18)19(2)9-12-4-6-15(16)20-12/h3-7,14H,8-9,18H2,1-2H3
InChIKeyIELVCIVBOCTDSB-UHFFFAOYSA-N
MW312.84 g/mol
LogP3.98
Rot. Bonds5

About N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluoro-3-methylphenyl)-N-methylethane-1,2-diamine

N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluoro-3-methylphenyl)-N-methylethane-1,2-diamine (PubChem CID 62122013) has the molecular formula C15H18ClFN2S and a molecular weight of 312.84 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluoro-3-methylphenyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluoro-3-methylphenyl)-N-methylethane-1,2-diamine
PubChem CID62122013
Molecular FormulaC15H18ClFN2S
Molecular Weight312.84 g/mol
Exact Mass312.09
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluoro-3-methylphenyl)-N-methylethane-1,2-diamine
SMILESCc1cc(C(CN)N(C)Cc2ccc(Cl)s2)ccc1F
InChIInChI=1S/C15H18ClFN2S/c1-10-7-11(3-5-13(10)17)14(8-18)19(2)9-12-4-6-15(16)20-12/h3-7,14H,8-9,18H2,1-2H3
InChIKeyIELVCIVBOCTDSB-UHFFFAOYSA-N
XLogP3.98
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 53.98
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-fluoro-3-methylphenyl)-N-methylethane-1,2-diamine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluoro-3-methylphenyl)-N-methylethane-1,2-diamine (CID 62122013) is N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluoro-3-methylphenyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluoro-3-methylphenyl)-N-methylethane-1,2-diamine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluoro-3-methylphenyl)-N-methylethane-1,2-diamine is Cc1cc(C(CN)N(C)Cc2ccc(Cl)s2)ccc1F.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluoro-3-methylphenyl)-N-methylethane-1,2-diamine?
The InChIKey is IELVCIVBOCTDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2S/c1-10-7-11(3-5-13(10)17)14(8-18)19(2)9-12-4-6-15(16)20-12/h3-7,14H,8-9,18H2,1-2H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluoro-3-methylphenyl)-N-methylethane-1,2-diamine?
N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluoro-3-methylphenyl)-N-methylethane-1,2-diamine has a molecular weight of 312.84 g/mol, XLogP of 3.98, 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-fluoro-3-methylphenyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 62122013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).