1-N-[1-(2,5-dibromothiophen-3-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine

C20H24Br2F2N2S — CID 143107864

IUPAC1-N-[1-(2,5-dibromothiophen-3-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine
SMILESNC(CCNC1(c2cc(Br)sc2Br)CCCCC1)Cc1cc(F)cc(F)c1
InChIInChI=1S/C20H24Br2F2N2S/c21-18-12-17(19(22)27-18)20(5-2-1-3-6-20)26-7-4-16(25)10-13-8-14(23)11-15(24)9-13/h8-9,11-12,16,26H,1-7,10,25H2
InChIKeyBZPMQIPOTNIPTD-UHFFFAOYSA-N
MW522.30 g/mol
LogP6.26
Rot. Bonds7

About 1-N-[1-(2,5-dibromothiophen-3-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine

1-N-[1-(2,5-dibromothiophen-3-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine (PubChem CID 143107864) has the molecular formula C20H24Br2F2N2S and a molecular weight of 522.30 g/mol. Its IUPAC name is 1-N-[1-(2,5-dibromothiophen-3-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N-[1-(2,5-dibromothiophen-3-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine
PubChem CID143107864
Molecular FormulaC20H24Br2F2N2S
Molecular Weight522.30 g/mol
Exact Mass520.00
IUPAC Name1-N-[1-(2,5-dibromothiophen-3-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine
SMILESNC(CCNC1(c2cc(Br)sc2Br)CCCCC1)Cc1cc(F)cc(F)c1
InChIInChI=1S/C20H24Br2F2N2S/c21-18-12-17(19(22)27-18)20(5-2-1-3-6-20)26-7-4-16(25)10-13-8-14(23)11-15(24)9-13/h8-9,11-12,16,26H,1-7,10,25H2
InChIKeyBZPMQIPOTNIPTD-UHFFFAOYSA-N
XLogP6.26
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.30
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(2,5-dibromothiophen-3-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine?
The IUPAC name of 1-N-[1-(2,5-dibromothiophen-3-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine (CID 143107864) is 1-N-[1-(2,5-dibromothiophen-3-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine.
What is the SMILES notation for 1-N-[1-(2,5-dibromothiophen-3-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine?
The canonical SMILES for 1-N-[1-(2,5-dibromothiophen-3-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine is NC(CCNC1(c2cc(Br)sc2Br)CCCCC1)Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-N-[1-(2,5-dibromothiophen-3-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine?
The InChIKey is BZPMQIPOTNIPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Br2F2N2S/c21-18-12-17(19(22)27-18)20(5-2-1-3-6-20)26-7-4-16(25)10-13-8-14(23)11-15(24)9-13/h8-9,11-12,16,26H,1-7,10,25H2.
What are the key properties of 1-N-[1-(2,5-dibromothiophen-3-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine?
1-N-[1-(2,5-dibromothiophen-3-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine has a molecular weight of 522.30 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(2,5-dibromothiophen-3-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine is sourced from PubChem (CID 143107864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).