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

C20H25BrF2N2S — CID 91253269

IUPAC1-N-[1-(4-bromothiophen-2-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine
SMILESNC(CCNC1(c2cc(Br)cs2)CCCCC1)Cc1cc(F)cc(F)c1
InChIInChI=1S/C20H25BrF2N2S/c21-15-11-19(26-13-15)20(5-2-1-3-6-20)25-7-4-18(24)10-14-8-16(22)12-17(23)9-14/h8-9,11-13,18,25H,1-7,10,24H2
InChIKeyBSLJYCSGNZOQSO-UHFFFAOYSA-N
MW443.40 g/mol
LogP5.50
Rot. Bonds7

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

1-N-[1-(4-bromothiophen-2-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine (PubChem CID 91253269) has the molecular formula C20H25BrF2N2S and a molecular weight of 443.40 g/mol. Its IUPAC name is 1-N-[1-(4-bromothiophen-2-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N-[1-(4-bromothiophen-2-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine
PubChem CID91253269
Molecular FormulaC20H25BrF2N2S
Molecular Weight443.40 g/mol
Exact Mass442.09
IUPAC Name1-N-[1-(4-bromothiophen-2-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine
SMILESNC(CCNC1(c2cc(Br)cs2)CCCCC1)Cc1cc(F)cc(F)c1
InChIInChI=1S/C20H25BrF2N2S/c21-15-11-19(26-13-15)20(5-2-1-3-6-20)25-7-4-18(24)10-14-8-16(22)12-17(23)9-14/h8-9,11-13,18,25H,1-7,10,24H2
InChIKeyBSLJYCSGNZOQSO-UHFFFAOYSA-N
XLogP5.50
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.40
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(4-bromothiophen-2-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine?
The IUPAC name of 1-N-[1-(4-bromothiophen-2-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine (CID 91253269) is 1-N-[1-(4-bromothiophen-2-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine.
What is the SMILES notation for 1-N-[1-(4-bromothiophen-2-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine?
The canonical SMILES for 1-N-[1-(4-bromothiophen-2-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine is NC(CCNC1(c2cc(Br)cs2)CCCCC1)Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-N-[1-(4-bromothiophen-2-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine?
The InChIKey is BSLJYCSGNZOQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrF2N2S/c21-15-11-19(26-13-15)20(5-2-1-3-6-20)25-7-4-18(24)10-14-8-16(22)12-17(23)9-14/h8-9,11-13,18,25H,1-7,10,24H2.
What are the key properties of 1-N-[1-(4-bromothiophen-2-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine?
1-N-[1-(4-bromothiophen-2-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine has a molecular weight of 443.40 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(4-bromothiophen-2-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine is sourced from PubChem (CID 91253269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).