1-(3-bromo-4-fluorophenyl)-N-cyclopropyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine

C16H18BrFN2S — CID 61433901

IUPAC1-(3-bromo-4-fluorophenyl)-N-cyclopropyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine
SMILESNCC(c1ccc(F)c(Br)c1)N(Cc1ccsc1)C1CC1
InChIInChI=1S/C16H18BrFN2S/c17-14-7-12(1-4-15(14)18)16(8-19)20(13-2-3-13)9-11-5-6-21-10-11/h1,4-7,10,13,16H,2-3,8-9,19H2
InChIKeySJWPAQUPYUIXGP-UHFFFAOYSA-N
MW369.30 g/mol
LogP4.31
Rot. Bonds6

About 1-(3-bromo-4-fluorophenyl)-N-cyclopropyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine

1-(3-bromo-4-fluorophenyl)-N-cyclopropyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine (PubChem CID 61433901) has the molecular formula C16H18BrFN2S and a molecular weight of 369.30 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N-cyclopropyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N-cyclopropyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine
PubChem CID61433901
Molecular FormulaC16H18BrFN2S
Molecular Weight369.30 g/mol
Exact Mass368.04
IUPAC Name1-(3-bromo-4-fluorophenyl)-N-cyclopropyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine
SMILESNCC(c1ccc(F)c(Br)c1)N(Cc1ccsc1)C1CC1
InChIInChI=1S/C16H18BrFN2S/c17-14-7-12(1-4-15(14)18)16(8-19)20(13-2-3-13)9-11-5-6-21-10-11/h1,4-7,10,13,16H,2-3,8-9,19H2
InChIKeySJWPAQUPYUIXGP-UHFFFAOYSA-N
XLogP4.31
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopropyl-1-(3,5-difluorophenyl)-N-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 106528560
N-cyclopropyl-1-thiophen-3-yl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 61433804
N-cyclopropyl-1-(3,4-dimethylphenyl)-N-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 61433942
N-cyclopropyl-1-(4-methylsulfanylphenyl)-N-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 61433474
1-(3-bromo-4-fluorophenyl)-N-cyclohexyl-N-ethylethane-1,2-diamine
CID 43180412
N-cyclopropyl-1-(1-methylpyrazol-4-yl)-N-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 61433425
N-cyclopropyl-1-(5-methylfuran-2-yl)-N-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 61433709
1-(4-bromo-3-fluorophenyl)-N-cyclopropyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 81431527
N,1-dicyclopropyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 61433894
1-(3-bromo-4-fluorophenyl)-N-cyclopentyl-N-methylethane-1,2-diamine
CID 43266968
3-N-cyclopropyl-3-N-(thiophen-3-ylmethyl)butane-1,3-diamine
CID 61433840
3-[2-bromo-2-(3-bromo-4-fluorophenyl)ethyl]thiophene
CID 107958002

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-cyclopropyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-cyclopropyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine (CID 61433901) is 1-(3-bromo-4-fluorophenyl)-N-cyclopropyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N-cyclopropyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N-cyclopropyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine is NCC(c1ccc(F)c(Br)c1)N(Cc1ccsc1)C1CC1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N-cyclopropyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine?
The InChIKey is SJWPAQUPYUIXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2S/c17-14-7-12(1-4-15(14)18)16(8-19)20(13-2-3-13)9-11-5-6-21-10-11/h1,4-7,10,13,16H,2-3,8-9,19H2.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N-cyclopropyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine?
1-(3-bromo-4-fluorophenyl)-N-cyclopropyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine has a molecular weight of 369.30 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-N-cyclopropyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 61433901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).