N-[(4-bromothiophen-2-yl)methyl]-1-(3-chloro-4-fluorophenyl)-N-methylethane-1,2-diamine

C14H15BrClFN2S — CID 81145038

IUPACN-[(4-bromothiophen-2-yl)methyl]-1-(3-chloro-4-fluorophenyl)-N-methylethane-1,2-diamine
SMILESCN(Cc1cc(Br)cs1)C(CN)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H15BrClFN2S/c1-19(7-11-5-10(15)8-20-11)14(6-18)9-2-3-13(17)12(16)4-9/h2-5,8,14H,6-7,18H2,1H3
InChIKeyPBOUQBONPPQHNU-UHFFFAOYSA-N
MW377.71 g/mol
LogP4.43
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-1-(3-chloro-4-fluorophenyl)-N-methylethane-1,2-diamine

N-[(4-bromothiophen-2-yl)methyl]-1-(3-chloro-4-fluorophenyl)-N-methylethane-1,2-diamine (PubChem CID 81145038) has the molecular formula C14H15BrClFN2S and a molecular weight of 377.71 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1-(3-chloro-4-fluorophenyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1-(3-chloro-4-fluorophenyl)-N-methylethane-1,2-diamine
PubChem CID81145038
Molecular FormulaC14H15BrClFN2S
Molecular Weight377.71 g/mol
Exact Mass375.98
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1-(3-chloro-4-fluorophenyl)-N-methylethane-1,2-diamine
SMILESCN(Cc1cc(Br)cs1)C(CN)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H15BrClFN2S/c1-19(7-11-5-10(15)8-20-11)14(6-18)9-2-3-13(17)12(16)4-9/h2-5,8,14H,6-7,18H2,1H3
InChIKeyPBOUQBONPPQHNU-UHFFFAOYSA-N
XLogP4.43
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.71
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-3-fluorophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylethane-1,2-diamine
CID 81436423
1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]ethane-1,2-diamine
CID 81146223
1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 81146872
N-[(5-chlorothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)-N-methylethane-1,2-diamine
CID 61438832
1-(3,4-difluorophenyl)-N-methyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 43527395
1-(3-chloro-4-fluorophenyl)-N,N-diethylethane-1,2-diamine
CID 81145758
1-(3-chloro-4-fluorophenyl)-N,N-dipropylethane-1,2-diamine
CID 81145990
2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
CID 119924812
N-[(5-bromothiophen-3-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine
CID 54982580
4-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methylaniline
CID 54984893
1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 106817297
N-[(5-chlorothiophen-2-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)-N-methylethane-1,2-diamine
CID 65096619

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-(3-chloro-4-fluorophenyl)-N-methylethane-1,2-diamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-(3-chloro-4-fluorophenyl)-N-methylethane-1,2-diamine (CID 81145038) is N-[(4-bromothiophen-2-yl)methyl]-1-(3-chloro-4-fluorophenyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1-(3-chloro-4-fluorophenyl)-N-methylethane-1,2-diamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1-(3-chloro-4-fluorophenyl)-N-methylethane-1,2-diamine is CN(Cc1cc(Br)cs1)C(CN)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1-(3-chloro-4-fluorophenyl)-N-methylethane-1,2-diamine?
The InChIKey is PBOUQBONPPQHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClFN2S/c1-19(7-11-5-10(15)8-20-11)14(6-18)9-2-3-13(17)12(16)4-9/h2-5,8,14H,6-7,18H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1-(3-chloro-4-fluorophenyl)-N-methylethane-1,2-diamine?
N-[(4-bromothiophen-2-yl)methyl]-1-(3-chloro-4-fluorophenyl)-N-methylethane-1,2-diamine has a molecular weight of 377.71 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-1-(3-chloro-4-fluorophenyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 81145038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).